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ACROSORGANICS-ZINC03861792

MMsINC code: MMs00016125

Type: Neutral
Formula: C19H22N6O4
SMILES:   O=C(NC(CCCNC(N)=N)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.6133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.423 g/mol  logS: -5.04175  SlogP: 1.59517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437089  Sterimol/B1: 2.33335  Sterimol/B2: 2.93569  Sterimol/B3: 4.07764
  Sterimol/B4: 11.9163  Sterimol/L: 18.0538 
 
 Surface and Volume Properties
  Accessible surface: 690.449  Positive charged surface: 384.492  Negative charged surface: 305.957  Volume: 363.625
  Hydrophobic surface: 403.997  Hydrophilic surface: 286.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs00016126
ACROSORGANICS-ZINC03861792