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SPECS-ZINC04114445

 MMsINC code: MMs03937261
Type: Neutral
Formula: C10H8N4O2
SMILES:   O=[N+]([O-])c1cnnc(-c2ccccc2)c1N
InChI:   InChI=1/C10H8N4O2/c11-9-8(14(15)16)6-12-13-10(9)7-4-2-1-3-5-7/h1-6H,(H2,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.2 g/mol  logS: -3.02585  SlogP: 1.634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415006  Sterimol/B1: 2.58801  Sterimol/B2: 2.73285  Sterimol/B3: 3.45371
  Sterimol/B4: 4.41181  Sterimol/L: 13.0354 
 
 Surface and Volume Properties
  Accessible surface: 387.281  Positive charged surface: 191.79  Negative charged surface: 192.54  Volume: 186.875
  Hydrophobic surface: 236.396  Hydrophilic surface: 150.885
 
 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.