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PUBCHEM-ZINC06058412

 MMsINC code: MMs03517309
Type: Neutral
Formula: C9H9N5
SMILES:   N(/N=C(N)N)=C/c1ccc(cc1)C#N
InChI:   InChI=1/C9H9N5/c10-5-7-1-3-8(4-2-7)6-13-14-9(11)12/h1-4,6H,(H4,11,12,14)/b13-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.206 g/mol  logS: -2.26915  SlogP: 0.165584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0016871  Sterimol/B1: 2.097  Sterimol/B2: 2.33941  Sterimol/B3: 3.82083
  Sterimol/B4: 4.83768  Sterimol/L: 13.2175 
 
 Surface and Volume Properties
  Accessible surface: 400.283  Positive charged surface: 252.144  Negative charged surface: 148.139  Volume: 179.375
  Hydrophobic surface: 147.016  Hydrophilic surface: 253.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.