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PUBCHEM-ZINC01750660

 MMsINC code: MMs02819944
Type: Neutral
Formula: C18H14ClN5O
SMILES:   Clc1ccc(cc1)-c1c(nc(nc1N)N)COc1ccc(cc1)C#N
InChI:   InChI=1/C18H14ClN5O/c19-13-5-3-12(4-6-13)16-15(23-18(22)24-17(16)21)10-25-14-7-1-11(9-20)2-8-14/h1-8H,10H2,(H4,21,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.797 g/mol  logS: -6.1253  SlogP: 3.67848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105374  Sterimol/B1: 2.62756  Sterimol/B2: 4.84123  Sterimol/B3: 5.18535
  Sterimol/B4: 8.28156  Sterimol/L: 16.0189 
 
 Surface and Volume Properties
  Accessible surface: 590.671  Positive charged surface: 325.377  Negative charged surface: 264.2  Volume: 318.25
  Hydrophobic surface: 337.083  Hydrophilic surface: 253.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.