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NCID-ZINC05663103

 MMsINC code: MMs02484054
Type: Neutral
Formula: C15H11N3O2
SMILES:   Oc1ccccc1\C=N/N=C\1/c2c(NC/1=O)cccc2
InChI:   InChI=1/C15H11N3O2/c19-13-8-4-1-5-10(13)9-16-18-14-11-6-2-3-7-12(11)17-15(14)20/h1-9,19H,(H,17,18,20)/b16-9-

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Potential Energy
Epot(MMFF94)=115.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.272 g/mol  logS: -3.78068  SlogP: 2.1675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0058915  Sterimol/B1: 2.097  Sterimol/B2: 2.79368  Sterimol/B3: 2.86836
  Sterimol/B4: 7.03065  Sterimol/L: 14.3097 
 
 Surface and Volume Properties
  Accessible surface: 475.06  Positive charged surface: 279.293  Negative charged surface: 195.767  Volume: 245.375
  Hydrophobic surface: 309.533  Hydrophilic surface: 165.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.