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KEYORGANICS-ZINC04054710

 MMsINC code: MMs02120347
Type: Neutral
Formula: C22H23N5O4
SMILES:   OC(=O)C(Nc1ncnc(N(C(C)C)c2ccccc2)c1[N+](=O)[O-])Cc1ccccc1
InChI:   InChI=1/C22H23N5O4/c1-15(2)26(17-11-7-4-8-12-17)21-19(27(30)31)20(23-14-24-21)25-18(22(28)29)13-16-9-5-3-6-10-16/h3-12,14-15,18H,13H2,1-2H3,(H,28,29)(H,23,24,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.457 g/mol  logS: -5.72785  SlogP: 4.03907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137612  Sterimol/B1: 2.91288  Sterimol/B2: 3.21165  Sterimol/B3: 5.95167
  Sterimol/B4: 8.69981  Sterimol/L: 15.7901 
 
 Surface and Volume Properties
  Accessible surface: 660.776  Positive charged surface: 381.138  Negative charged surface: 279.638  Volume: 392.25
  Hydrophobic surface: 461.994  Hydrophilic surface: 198.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02120348
KEYORGANICS-ZINC04054710