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CHEMDIV-ZINC06803371

 MMsINC code: MMs01030520
Type: Neutral
Formula: C19H16ClN3O
SMILES:   Clc1ccccc1CN1N=C(n2c(cc3cc(ccc23)C)C1=O)C
InChI:   InChI=1/C19H16ClN3O/c1-12-7-8-17-15(9-12)10-18-19(24)22(21-13(2)23(17)18)11-14-5-3-4-6-16(14)20/h3-10H,11H2,1-2H3

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Potential Energy
Epot(MMFF94)=87.4549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.81 g/mol  logS: -5.48816  SlogP: 4.70702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798412  Sterimol/B1: 3.29179  Sterimol/B2: 3.40435  Sterimol/B3: 4.60802
  Sterimol/B4: 6.12736  Sterimol/L: 15.9569 
 
 Surface and Volume Properties
  Accessible surface: 555.043  Positive charged surface: 291.809  Negative charged surface: 257.542  Volume: 316.125
  Hydrophobic surface: 495.306  Hydrophilic surface: 59.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.