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PUBCHEM-ZINC05731370

 MMsINC code: MMs03363326
Type: Neutral
Formula: C15H12N4O
SMILES:   O=C(N=Nc1[nH]c(N)c2c1cccc2)c1ccccc1
InChI:   InChI=1/C15H12N4O/c16-13-11-8-4-5-9-12(11)14(17-13)18-19-15(20)10-6-2-1-3-7-10/h1-9,17H,16H2/b19-18+

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Potential Energy
Epot(MMFF94)=91.6362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.288 g/mol  logS: -4.27353  SlogP: 3.6742  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.48792e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09927  Sterimol/B3: 4.34471
  Sterimol/B4: 5.04086  Sterimol/L: 16.3825 
 
 Surface and Volume Properties
  Accessible surface: 500.963  Positive charged surface: 248.817  Negative charged surface: 240.345  Volume: 252.625
  Hydrophobic surface: 385.39  Hydrophilic surface: 115.573
 
 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.