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PUBCHEM-ZINC05945164

 MMsINC code: MMs03455656
Type: Neutral
Formula: C9H6ClN5
SMILES:   Clc1nc(-n2ncc(C#N)c2N)ccc1
InChI:   InChI=1/C9H6ClN5/c10-7-2-1-3-8(14-7)15-9(12)6(4-11)5-13-15/h1-3,5H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.635 g/mol  logS: -2.02053  SlogP: 1.37458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142532  Sterimol/B1: 2.097  Sterimol/B2: 2.7806  Sterimol/B3: 2.96885
  Sterimol/B4: 5.92395  Sterimol/L: 13.063 
 
 Surface and Volume Properties
  Accessible surface: 400.697  Positive charged surface: 188.33  Negative charged surface: 212.367  Volume: 188.375
  Hydrophobic surface: 245.379  Hydrophilic surface: 155.318
 
 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.