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ENAMINE-ZINC05267075

 MMsINC code: MMs01605679
Type: Neutral
Formula: C14H15ClN4O
SMILES:   Clc1ccccc1N1CCN(CC1)C(=O)n1ccnc1
InChI:   InChI=1/C14H15ClN4O/c15-12-3-1-2-4-13(12)17-7-9-18(10-8-17)14(20)19-6-5-16-11-19/h1-6,11H,7-10H2

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Potential Energy
Epot(MMFF94)=160.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.754 g/mol  logS: -2.61053  SlogP: 2.3268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116437  Sterimol/B1: 2.16935  Sterimol/B2: 2.29736  Sterimol/B3: 5.45174
  Sterimol/B4: 5.53587  Sterimol/L: 15.2249 
 
 Surface and Volume Properties
  Accessible surface: 495.747  Positive charged surface: 308.055  Negative charged surface: 187.692  Volume: 262.375
  Hydrophobic surface: 410.506  Hydrophilic surface: 85.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.