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PUBCHEM-ZINC00504470

 MMsINC code: MMs02694353
Type: Neutral
Formula: C10H9N3O2
SMILES:   O=[N+]([O-])c1ccccc1-n1nc(cc1)C
InChI:   InChI=1/C10H9N3O2/c1-8-6-7-12(11-8)9-4-2-3-5-10(9)13(14)15/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.201 g/mol  logS: -2.64241  SlogP: 2.08892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712133  Sterimol/B1: 2.52668  Sterimol/B2: 3.8782  Sterimol/B3: 4.29792
  Sterimol/B4: 4.57942  Sterimol/L: 12.3933 
 
 Surface and Volume Properties
  Accessible surface: 393.95  Positive charged surface: 193.02  Negative charged surface: 200.93  Volume: 185.625
  Hydrophobic surface: 305.719  Hydrophilic surface: 88.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.