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PUBCHEM-ZINC06520616

 MMsINC code: MMs03779058
Type: Neutral
Formula: C10H10N4O2
SMILES:   o1[n+]([O-])c(C)c(n1)\C=N\Nc1ccccc1
InChI:   InChI=1/C10H10N4O2/c1-8-10(13-16-14(8)15)7-11-12-9-5-3-2-4-6-9/h2-7,12H,1H3/b11-7+

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Potential Energy
Epot(MMFF94)=73.5977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.216 g/mol  logS: -2.44568  SlogP: 1.06242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00437396  Sterimol/B1: 2.10181  Sterimol/B2: 2.51148  Sterimol/B3: 2.66242
  Sterimol/B4: 5.33276  Sterimol/L: 15.1743 
 
 Surface and Volume Properties
  Accessible surface: 436.724  Positive charged surface: 213.487  Negative charged surface: 223.237  Volume: 203.25
  Hydrophobic surface: 303.361  Hydrophilic surface: 133.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.