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PUBCHEM-ZINC00482267

 MMsINC code: MMs02690585
Type: Neutral
Formula: C11H10N4O
SMILES:   O=C1N(N(c2c1[nH]nc2)C)c1ccccc1
InChI:   InChI=1/C11H10N4O/c1-14-9-7-12-13-10(9)11(16)15(14)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=99.5692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.228 g/mol  logS: -1.78907  SlogP: 1.4213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592254  Sterimol/B1: 2.07652  Sterimol/B2: 2.3442  Sterimol/B3: 3.38607
  Sterimol/B4: 6.36711  Sterimol/L: 12.8906 
 
 Surface and Volume Properties
  Accessible surface: 404.26  Positive charged surface: 260.157  Negative charged surface: 144.102  Volume: 198.875
  Hydrophobic surface: 289.242  Hydrophilic surface: 115.018
 
 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.