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COMGENEX-ZINC03161182

 MMsINC code: MMs01128920
Type: Neutral
Formula: C11H13N3O3
SMILES:   O=C(N\N=C\c1ccc([N+](=O)[O-])cc1)C(C)C
InChI:   InChI=1/C11H13N3O3/c1-8(2)11(15)13-12-7-9-3-5-10(6-4-9)14(16)17/h3-8H,1-2H3,(H,13,15)/b12-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.243 g/mol  logS: -2.97138  SlogP: 1.7009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187675  Sterimol/B1: 2.53833  Sterimol/B2: 2.56109  Sterimol/B3: 3.4838
  Sterimol/B4: 5.1936  Sterimol/L: 16.3229 
 
 Surface and Volume Properties
  Accessible surface: 467.646  Positive charged surface: 251.66  Negative charged surface: 215.986  Volume: 218.375
  Hydrophobic surface: 274.967  Hydrophilic surface: 192.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: no related molecules available.