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CHEMBLOCK-ZINC00107980

 MMsINC code: MMs00498770
Type: Neutral
Formula: C17H14ClN3O
SMILES:   Clc1ccc(cc1)C(=O)n1nc(C)c(-c2ccccc2)c1N
InChI:   InChI=1/C17H14ClN3O/c1-11-15(12-5-3-2-4-6-12)16(19)21(20-11)17(22)13-7-9-14(18)10-8-13/h2-10H,19H2,1H3

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Potential Energy
Epot(MMFF94)=116.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.772 g/mol  logS: -5.37634  SlogP: 3.78262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392091  Sterimol/B1: 2.19003  Sterimol/B2: 2.90355  Sterimol/B3: 3.76445
  Sterimol/B4: 6.95231  Sterimol/L: 17.4269 
 
 Surface and Volume Properties
  Accessible surface: 532.122  Positive charged surface: 262.993  Negative charged surface: 269.129  Volume: 287.125
  Hydrophobic surface: 453.871  Hydrophilic surface: 78.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.