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NCID-ZINC05810808

 MMsINC code: MMs02500330
Type: Neutral
Formula: C16H14ClN3O
SMILES:   Clc1cc(C2=NC(=NC(C2)c2ccccc2)N)c(O)cc1
InChI:   InChI=1/C16H14ClN3O/c17-11-6-7-15(21)12(8-11)14-9-13(19-16(18)20-14)10-4-2-1-3-5-10/h1-8,13,21H,9H2,(H2,18,19)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=37.3828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.761 g/mol  logS: -4.38485  SlogP: 3.3899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601394  Sterimol/B1: 3.14993  Sterimol/B2: 3.81752  Sterimol/B3: 4.97734
  Sterimol/B4: 6.8407  Sterimol/L: 14.8099 
 
 Surface and Volume Properties
  Accessible surface: 523.59  Positive charged surface: 287.19  Negative charged surface: 236.401  Volume: 275.375
  Hydrophobic surface: 392.974  Hydrophilic surface: 130.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.