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IFLAB-ZINC04479134

 MMsINC code: MMs02052615
Type: Neutral
Formula: C18H13ClN4O
SMILES:   Clc1cc(-n2ncc3c2N=CN(Cc2ccccc2)C3=O)ccc1
InChI:   InChI=1/C18H13ClN4O/c19-14-7-4-8-15(9-14)23-17-16(10-21-23)18(24)22(12-20-17)11-13-5-2-1-3-6-13/h1-10,12H,11H2

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Potential Energy
Epot(MMFF94)=71.0976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.782 g/mol  logS: -4.9491  SlogP: 4.1079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688087  Sterimol/B1: 2.24381  Sterimol/B2: 4.53973  Sterimol/B3: 5.37525
  Sterimol/B4: 6.44061  Sterimol/L: 15.7536 
 
 Surface and Volume Properties
  Accessible surface: 563.15  Positive charged surface: 283.929  Negative charged surface: 279.221  Volume: 307.125
  Hydrophobic surface: 487.328  Hydrophilic surface: 75.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.