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PUBCHEM-ZINC03701907

 MMsINC code: MMs03049076
Type: Neutral
Formula: C17H15ClN4O
SMILES:   Clc1cc(-n2nc(c3CCNc23)-c2ccncc2)c(OC)cc1
InChI:   InChI=1/C17H15ClN4O/c1-23-15-3-2-12(18)10-14(15)22-17-13(6-9-20-17)16(21-22)11-4-7-19-8-5-11/h2-5,7-8,10,20H,6,9H2,1H3

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Potential Energy
Epot(MMFF94)=167.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.787 g/mol  logS: -3.75209  SlogP: 3.56427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349711  Sterimol/B1: 2.28143  Sterimol/B2: 2.63008  Sterimol/B3: 3.2552
  Sterimol/B4: 9.41463  Sterimol/L: 14.7785 
 
 Surface and Volume Properties
  Accessible surface: 558.983  Positive charged surface: 371.549  Negative charged surface: 187.434  Volume: 300.125
  Hydrophobic surface: 493.556  Hydrophilic surface: 65.427
 
 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.