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CHEMDIV-ZINC06810171

 MMsINC code: MMs01037850
Type: Neutral
Formula: C21H17ClN6O
SMILES:   Clc1ccc(-n2ncc3-c4nc(nn4C=Nc23)COc2c(cccc2C)C)cc1
InChI:   InChI=1/C21H17ClN6O/c1-13-4-3-5-14(2)19(13)29-11-18-25-21-17-10-24-28(16-8-6-15(22)7-9-16)20(17)23-12-27(21)26-18/h3-10,12H,11H2,1-2H3

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Potential Energy
Epot(MMFF94)=146.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.861 g/mol  logS: -6.29027  SlogP: 4.76794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169254  Sterimol/B1: 2.34019  Sterimol/B2: 3.05736  Sterimol/B3: 3.13096
  Sterimol/B4: 7.20772  Sterimol/L: 22.0092 
 
 Surface and Volume Properties
  Accessible surface: 676.58  Positive charged surface: 368.914  Negative charged surface: 307.666  Volume: 367.25
  Hydrophobic surface: 579.174  Hydrophilic surface: 97.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.