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PUBCHEM-ZINC05765315

 MMsINC code: MMs03378897
Type: Neutral
Formula: C10H7N5O2
SMILES:   O=[N+]([O-])c1cc(ccc1N=NC(C#N)C#N)C
InChI:   InChI=1/C10H7N5O2/c1-7-2-3-9(10(4-7)15(16)17)14-13-8(5-11)6-12/h2-4,8H,1H3/b14-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.199 g/mol  logS: -3.47271  SlogP: 2.40269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358496  Sterimol/B1: 2.76676  Sterimol/B2: 3.62403  Sterimol/B3: 3.67183
  Sterimol/B4: 6.03374  Sterimol/L: 13.0764 
 
 Surface and Volume Properties
  Accessible surface: 439.594  Positive charged surface: 191.004  Negative charged surface: 248.59  Volume: 202.25
  Hydrophobic surface: 212.6  Hydrophilic surface: 226.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.