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CHEMDIV-ZINC06733198

 MMsINC code: MMs01004758
Type: Neutral
Formula: C11H8N4O
SMILES:   O=C1N(N=Cc2nc[nH]c12)c1ccccc1
InChI:   InChI=1/C11H8N4O/c16-11-10-9(12-7-13-10)6-14-15(11)8-4-2-1-3-5-8/h1-7H,(H,12,13)

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Potential Energy
Epot(MMFF94)=79.6825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.212 g/mol  logS: -2.52058  SlogP: 1.404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397768  Sterimol/B1: 2.61367  Sterimol/B2: 2.74973  Sterimol/B3: 3.34305
  Sterimol/B4: 4.51458  Sterimol/L: 13.6032 
 
 Surface and Volume Properties
  Accessible surface: 402.942  Positive charged surface: 254.971  Negative charged surface: 147.972  Volume: 191.75
  Hydrophobic surface: 279.661  Hydrophilic surface: 123.281
 
 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.