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CHEMBRIDGE-ZINC01078220

 MMsINC code: MMs00659343
Type: Neutral
Formula: C20H17ClN4O
SMILES:   Clc1cc(ccc1)C(=O)Nc1nn(c2nc3c(cc12)cccc3C)CC
InChI:   InChI=1/C20H17ClN4O/c1-3-25-19-16(11-13-7-4-6-12(2)17(13)22-19)18(24-25)23-20(26)14-8-5-9-15(21)10-14/h4-11H,3H2,1-2H3,(H,23,24,26)

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Potential Energy
Epot(MMFF94)=82.7266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.836 g/mol  logS: -6.89043  SlogP: 5.08492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142934  Sterimol/B1: 2.05987  Sterimol/B2: 2.46189  Sterimol/B3: 3.44478
  Sterimol/B4: 9.8312  Sterimol/L: 17.419 
 
 Surface and Volume Properties
  Accessible surface: 631.496  Positive charged surface: 337.788  Negative charged surface: 282.325  Volume: 339.5
  Hydrophobic surface: 540.267  Hydrophilic surface: 91.229
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.