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PUBCHEM-ZINC01862382

 MMsINC code: MMs02828562
Type: Neutral
Formula: C9H6N4
SMILES:   n1nc2c(cccc2)c(N)c1C#N
InChI:   InChI=1/C9H6N4/c10-5-8-9(11)6-3-1-2-4-7(6)12-13-8/h1-4H,(H2,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.175 g/mol  logS: -2.19097  SlogP: 1.08368  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.46446e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09848  Sterimol/B3: 2.68094
  Sterimol/B4: 5.14368  Sterimol/L: 11.9783 
 
 Surface and Volume Properties
  Accessible surface: 343.173  Positive charged surface: 164.862  Negative charged surface: 172.776  Volume: 157.25
  Hydrophobic surface: 164.126  Hydrophilic surface: 179.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.