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CHEMDIV-ZINC06799475

 MMsINC code: MMs01027923
Type: Neutral
Formula: C15H13ClN4O2
SMILES:   Clc1cc(ccc1)CNC(=O)CN1N=Cn2c(ccc2)C1=O
InChI:   InChI=1/C15H13ClN4O2/c16-12-4-1-3-11(7-12)8-17-14(21)9-20-15(22)13-5-2-6-19(13)10-18-20/h1-7,10H,8-9H2,(H,17,21)

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Potential Energy
Epot(MMFF94)=63.5779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.748 g/mol  logS: -3.22905  SlogP: 1.9715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315685  Sterimol/B1: 2.68641  Sterimol/B2: 3.22054  Sterimol/B3: 3.22267
  Sterimol/B4: 5.88177  Sterimol/L: 17.779 
 
 Surface and Volume Properties
  Accessible surface: 552.14  Positive charged surface: 286.704  Negative charged surface: 265.436  Volume: 280.125
  Hydrophobic surface: 398.368  Hydrophilic surface: 153.772
 
 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.