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PUBCHEM-ZINC06399377

 MMsINC code: MMs03707250
Type: Neutral
Formula: C18H15ClN4
SMILES:   Clc1ccc(cc1)-c1nc(N)c(C#N)c(-c2n(ccc2)C)c1C
InChI:   InChI=1/C18H15ClN4/c1-11-16(15-4-3-9-23(15)2)14(10-20)18(21)22-17(11)12-5-7-13(19)8-6-12/h3-9H,1-2H3,(H2,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.799 g/mol  logS: -4.53216  SlogP: 4.529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106163  Sterimol/B1: 2.91721  Sterimol/B2: 3.44336  Sterimol/B3: 3.95698
  Sterimol/B4: 7.51849  Sterimol/L: 15.5118 
 
 Surface and Volume Properties
  Accessible surface: 549.198  Positive charged surface: 295.66  Negative charged surface: 251.598  Volume: 304.5
  Hydrophobic surface: 400.126  Hydrophilic surface: 149.072
 
 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.