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PUBCHEM-ZINC01090863

 MMsINC code: MMs02767742
Type: Neutral
Formula: C11H9ClN4
SMILES:   Clc1cc(ccc1)Cn1ncc(C#N)c1N
InChI:   InChI=1/C11H9ClN4/c12-10-3-1-2-8(4-10)7-16-11(14)9(5-13)6-15-16/h1-4,6H,7,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.674 g/mol  logS: -2.60019  SlogP: 2.30508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156101  Sterimol/B1: 2.82226  Sterimol/B2: 3.09263  Sterimol/B3: 4.23423
  Sterimol/B4: 6.02381  Sterimol/L: 12.6705 
 
 Surface and Volume Properties
  Accessible surface: 434.007  Positive charged surface: 222.089  Negative charged surface: 211.918  Volume: 212
  Hydrophobic surface: 290.298  Hydrophilic surface: 143.709
 
 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.