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PUBCHEM-ZINC06025104

 MMsINC code: MMs03500120
Type: Neutral
Formula: C10H9N5O3
SMILES:   Oc1n[nH]c(C)c1N=Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C10H9N5O3/c1-6-9(10(16)14-11-6)13-12-7-3-2-4-8(5-7)15(17)18/h2-5H,1H3,(H2,11,14,16)/b13-12+

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Potential Energy
Epot(MMFF94)=63.8831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.214 g/mol  logS: -2.76665  SlogP: 2.74732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00712436  Sterimol/B1: 2.13232  Sterimol/B2: 2.49781  Sterimol/B3: 2.80116
  Sterimol/B4: 6.3168  Sterimol/L: 14.4966 
 
 Surface and Volume Properties
  Accessible surface: 446.575  Positive charged surface: 222.617  Negative charged surface: 223.958  Volume: 209.125
  Hydrophobic surface: 238.917  Hydrophilic surface: 207.658
 
 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


MMs03500121
PUBCHEM-ZINC06025104