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CHEMBLOCK-ZINC01432212

 MMsINC code: MMs00524323
Type: Neutral
Formula: C15H13ClN4O2
SMILES:   Clc1cn(nc1C(=O)Nc1ccc(cc1)-c1oncc1)CC
InChI:   InChI=1/C15H13ClN4O2/c1-2-20-9-12(16)14(19-20)15(21)18-11-5-3-10(4-6-11)13-7-8-17-22-13/h3-9H,2H2,1H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=77.2688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.748 g/mol  logS: -3.94087  SlogP: 3.7301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274562  Sterimol/B1: 2.23542  Sterimol/B2: 2.33647  Sterimol/B3: 4.02439
  Sterimol/B4: 7.19168  Sterimol/L: 17.8589 
 
 Surface and Volume Properties
  Accessible surface: 551.214  Positive charged surface: 309.133  Negative charged surface: 242.081  Volume: 281.625
  Hydrophobic surface: 431.095  Hydrophilic surface: 120.119
 
 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.