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CHEMDIV-ZINC06901837

 MMsINC code: MMs01059532
Type: Neutral
Formula: C20H20ClN5O
SMILES:   Clc1ccc(-n2ncc(C(=O)Nc3ncccc3)c2C2CCNCC2)cc1
InChI:   InChI=1/C20H20ClN5O/c21-15-4-6-16(7-5-15)26-19(14-8-11-22-12-9-14)17(13-24-26)20(27)25-18-3-1-2-10-23-18/h1-7,10,13-14,22H,8-9,11-12H2,(H,23,25,27)

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Potential Energy
Epot(MMFF94)=98.4328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.867 g/mol  logS: -3.67802  SlogP: 3.64  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611392  Sterimol/B1: 3.39049  Sterimol/B2: 3.72697  Sterimol/B3: 3.99692
  Sterimol/B4: 6.7496  Sterimol/L: 18.6675 
 
 Surface and Volume Properties
  Accessible surface: 622.969  Positive charged surface: 390.989  Negative charged surface: 231.98  Volume: 352.5
  Hydrophobic surface: 552.4  Hydrophilic surface: 70.569
 
 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


MMs01059533
CHEMDIV-ZINC06901837