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PUBCHEM-ZINC05275219

 MMsINC code: MMs03229799
Type: Neutral
Formula: C9H13N3O3
SMILES:   OC(CNc1cc(N)c([N+](=O)[O-])cc1)C
InChI:   InChI=1/C9H13N3O3/c1-6(13)5-11-7-2-3-9(12(14)15)8(10)4-7/h2-4,6,11,13H,5,10H2,1H3/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=75.4454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.221 g/mol  logS: -1.81712  SlogP: 0.9697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254258  Sterimol/B1: 2.39029  Sterimol/B2: 3.06809  Sterimol/B3: 3.46401
  Sterimol/B4: 4.53517  Sterimol/L: 14.0344 
 
 Surface and Volume Properties
  Accessible surface: 416.014  Positive charged surface: 249.104  Negative charged surface: 166.911  Volume: 193.625
  Hydrophobic surface: 206.369  Hydrophilic surface: 209.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.