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CHEMSTAR-ZINC03101477

 MMsINC code: MMs01083354
Type: Neutral
Formula: C20H15N3O2
SMILES:   Oc1cc(ccc1)C(=O)N\N=C\c1c2c([nH]c1)c1c(cc2)cccc1
InChI:   InChI=1/C20H15N3O2/c24-16-6-3-5-14(10-16)20(25)23-22-12-15-11-21-19-17-7-2-1-4-13(17)8-9-18(15)19/h1-12,21,24H,(H,23,25)/b22-12+

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Potential Energy
Epot(MMFF94)=98.3546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.359 g/mol  logS: -5.34398  SlogP: 3.7906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000695862  Sterimol/B1: 2.15394  Sterimol/B2: 2.17999  Sterimol/B3: 2.95525
  Sterimol/B4: 7.2262  Sterimol/L: 19.1443 
 
 Surface and Volume Properties
  Accessible surface: 592.829  Positive charged surface: 308.609  Negative charged surface: 267.338  Volume: 311.875
  Hydrophobic surface: 423.925  Hydrophilic surface: 168.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.