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NCID-ZINC04522754

 MMsINC code: MMs02389407
Type: Neutral
Formula: C14H10N2O2
SMILES:   O=C1c2c(cccc2N)C(=O)c2c1ccc(N)c2
InChI:   InChI=1/C14H10N2O2/c15-7-4-5-8-10(6-7)13(17)9-2-1-3-11(16)12(9)14(8)18/h1-6H,15-16H2

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Potential Energy
Epot(MMFF94)=76.7179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.246 g/mol  logS: -3.32676  SlogP: 1.6264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00556832  Sterimol/B1: 2.10932  Sterimol/B2: 2.52398  Sterimol/B3: 3.00796
  Sterimol/B4: 5.76163  Sterimol/L: 13.2986 
 
 Surface and Volume Properties
  Accessible surface: 429.359  Positive charged surface: 258.462  Negative charged surface: 170.897  Volume: 216.75
  Hydrophobic surface: 253.152  Hydrophilic surface: 176.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.