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PUBCHEM-ZINC04772292

 MMsINC code: MMs03168745
Type: Neutral
Formula: C10H10N4O
SMILES:   Oc1n[nH]c(C)c1N=Nc1ccccc1
InChI:   InChI=1/C10H10N4O/c1-7-9(10(15)14-11-7)13-12-8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,14,15)/b13-12+

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Potential Energy
Epot(MMFF94)=48.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.217 g/mol  logS: -1.97642  SlogP: 2.83912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00892151  Sterimol/B1: 2.1117  Sterimol/B2: 2.1825  Sterimol/B3: 2.49548
  Sterimol/B4: 6.49184  Sterimol/L: 13.1042 
 
 Surface and Volume Properties
  Accessible surface: 413.059  Positive charged surface: 241.979  Negative charged surface: 171.08  Volume: 189.875
  Hydrophobic surface: 286.82  Hydrophilic surface: 126.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03168746
PUBCHEM-ZINC04772292