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NCID-ZINC05103616

 MMsINC code: MMs02439988
Type: Neutral
Formula: C14H11N3O
SMILES:   O=C(NN)c1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C14H11N3O/c15-17-14(18)13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)13/h1-8H,15H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=91.6547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.262 g/mol  logS: -4.05215  SlogP: 1.9915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435976  Sterimol/B1: 2.90367  Sterimol/B2: 3.23754  Sterimol/B3: 4.48436
  Sterimol/B4: 6.79128  Sterimol/L: 12.184 
 
 Surface and Volume Properties
  Accessible surface: 443.944  Positive charged surface: 236.52  Negative charged surface: 197.491  Volume: 223.875
  Hydrophobic surface: 300.098  Hydrophilic surface: 143.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.