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APOLLO-ZINC00161666

 MMsINC code: MMs00046328
Type: Neutral
Formula: C18H17ClN4O
SMILES:   Clc1c2c(ncc1C(=O)NC1Cc3c(C1)cccc3)n(nc2C)C
InChI:   InChI=1/C18H17ClN4O/c1-10-15-16(19)14(9-20-17(15)23(2)22-10)18(24)21-13-7-11-5-3-4-6-12(11)8-13/h3-6,9,13H,7-8H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.814 g/mol  logS: -4.74758  SlogP: 3.18646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380555  Sterimol/B1: 2.2982  Sterimol/B2: 3.42772  Sterimol/B3: 3.89668
  Sterimol/B4: 7.19639  Sterimol/L: 17.7975 
 
 Surface and Volume Properties
  Accessible surface: 579.44  Positive charged surface: 375.904  Negative charged surface: 198.134  Volume: 313
  Hydrophobic surface: 524.158  Hydrophilic surface: 55.282
 
 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.