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ASINEX-ZINC00280239

 MMsINC code: MMs00107019
Type: Neutral
Formula: C17H14N4O3
SMILES:   O=C(Nc1[nH]nc(c1)-c1ccc(cc1)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C17H14N4O3/c1-11-6-8-12(9-7-11)14-10-16(20-19-14)18-17(22)13-4-2-3-5-15(13)21(23)24/h2-10H,1H3,(H2,18,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.324 g/mol  logS: -5.7615  SlogP: 3.54562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297122  Sterimol/B1: 2.80034  Sterimol/B2: 3.59773  Sterimol/B3: 3.96903
  Sterimol/B4: 6.06223  Sterimol/L: 18.1602 
 
 Surface and Volume Properties
  Accessible surface: 561.753  Positive charged surface: 283.455  Negative charged surface: 278.298  Volume: 291
  Hydrophobic surface: 400.473  Hydrophilic surface: 161.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.