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ASINEX-ZINC04016743

 MMsINC code: MMs00296652
Type: Neutral
Formula: C13H14N4O3
SMILES:   O=C(Nc1ccc([N+](=O)[O-])cc1)Cn1nc(cc1C)C
InChI:   InChI=1/C13H14N4O3/c1-9-7-10(2)16(15-9)8-13(18)14-11-3-5-12(6-4-11)17(19)20/h3-7H,8H2,1-2H3,(H,14,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.28 g/mol  logS: -3.12837  SlogP: 2.31324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781868  Sterimol/B1: 2.3061  Sterimol/B2: 3.44267  Sterimol/B3: 4.01661
  Sterimol/B4: 6.31043  Sterimol/L: 16.2119 
 
 Surface and Volume Properties
  Accessible surface: 511.947  Positive charged surface: 273.793  Negative charged surface: 238.154  Volume: 248.875
  Hydrophobic surface: 374.485  Hydrophilic surface: 137.462
 
 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.