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ASINEX-ZINC04487648

 MMsINC code: MMs00341261
Type: Neutral
Formula: C15H14ClN3O
SMILES:   Clc1ccc(OCCn2nnc3c2cccc3)cc1C
InChI:   InChI=1/C15H14ClN3O/c1-11-10-12(6-7-13(11)16)20-9-8-19-15-5-3-2-4-14(15)17-18-19/h2-7,10H,8-9H2,1H3

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Potential Energy
Epot(MMFF94)=59.1588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.75 g/mol  logS: -3.79015  SlogP: 3.73852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754622  Sterimol/B1: 3.29869  Sterimol/B2: 3.80382  Sterimol/B3: 4.59743
  Sterimol/B4: 4.64306  Sterimol/L: 16.1231 
 
 Surface and Volume Properties
  Accessible surface: 522.803  Positive charged surface: 260.072  Negative charged surface: 262.731  Volume: 267.625
  Hydrophobic surface: 456.723  Hydrophilic surface: 66.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.