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CHEMBRIDGE-ZINC00432463

 MMsINC code: MMs00613007
Type: Neutral
Formula: C20H16ClN3O
SMILES:   ClC=1C(=O)n2nc(Cc3ccccc3)c(c2NC=1C)-c1ccccc1
InChI:   InChI=1/C20H16ClN3O/c1-13-18(21)20(25)24-19(22-13)17(15-10-6-3-7-11-15)16(23-24)12-14-8-4-2-5-9-14/h2-11,22H,12H2,1H3

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Potential Energy
Epot(MMFF94)=117.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.821 g/mol  logS: -6.15059  SlogP: 4.78577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166207  Sterimol/B1: 2.78346  Sterimol/B2: 4.98106  Sterimol/B3: 5.19885
  Sterimol/B4: 7.06629  Sterimol/L: 14.0601 
 
 Surface and Volume Properties
  Accessible surface: 577.537  Positive charged surface: 297.529  Negative charged surface: 280.008  Volume: 326.25
  Hydrophobic surface: 509.865  Hydrophilic surface: 67.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.