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ASINEX-ZINC04453698

 MMsINC code: MMs00337867
Type: Neutral
Formula: C12H10N4O3
SMILES:   O=C1NC(=NC(\C=C\c2ccccc2)=C1[N+](=O)[O-])N
InChI:   InChI=1/C12H10N4O3/c13-12-14-9(10(16(18)19)11(17)15-12)7-6-8-4-2-1-3-5-8/h1-7H,(H3,13,14,15,17)/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.237 g/mol  logS: -4.01259  SlogP: 0.6326  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.000599982  Sterimol/B1: 2.16444  Sterimol/B2: 2.19469  Sterimol/B3: 4.57425
  Sterimol/B4: 5.44044  Sterimol/L: 13.9861 
 
 Surface and Volume Properties
  Accessible surface: 457.348  Positive charged surface: 231.057  Negative charged surface: 226.291  Volume: 223.75
  Hydrophobic surface: 230.706  Hydrophilic surface: 226.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.