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CHEMDIV-ZINC00191258

 MMsINC code: MMs00837387
Type: Neutral
Formula: C17H14ClN3O2
SMILES:   Clc1nc(Oc2ccc(cc2)C)nc(Oc2ccc(cc2)C)n1
InChI:   InChI=1/C17H14ClN3O2/c1-11-3-7-13(8-4-11)22-16-19-15(18)20-17(21-16)23-14-9-5-12(2)6-10-14/h3-10H,1-2H3

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Potential Energy
Epot(MMFF94)=30.0211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.771 g/mol  logS: -7.50297  SlogP: 4.72644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525126  Sterimol/B1: 3.46083  Sterimol/B2: 3.6733  Sterimol/B3: 3.68207
  Sterimol/B4: 4.82444  Sterimol/L: 18.8054 
 
 Surface and Volume Properties
  Accessible surface: 586.748  Positive charged surface: 302.119  Negative charged surface: 284.629  Volume: 299.625
  Hydrophobic surface: 534.304  Hydrophilic surface: 52.444
 
 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.