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ENAMINE-ZINC05262128

 MMsINC code: MMs01603466
Type: Neutral
Formula: C11H17N4O3+
SMILES:   O=C(N)c1cc([N+](=O)[O-])c(NCC[NH+](C)C)cc1
InChI:   InChI=1/C11H16N4O3/c1-14(2)6-5-13-9-4-3-8(11(12)16)7-10(9)15(17)18/h3-4,7,13H,5-6H2,1-2H3,(H2,12,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.282 g/mol  logS: -2.09719  SlogP: -0.7499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362497  Sterimol/B1: 2.30288  Sterimol/B2: 2.42583  Sterimol/B3: 4.12909
  Sterimol/B4: 6.81001  Sterimol/L: 15.2357 
 
 Surface and Volume Properties
  Accessible surface: 486.676  Positive charged surface: 332.256  Negative charged surface: 154.421  Volume: 239.375
  Hydrophobic surface: 240.794  Hydrophilic surface: 245.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01603467
ENAMINE-ZINC05262128