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PUBCHEM-ZINC05888056

 MMsINC code: MMs03430120
Type: Neutral
Formula: C7H12N4O3
SMILES:   OC(CNC)Cn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C7H12N4O3/c1-8-4-6(12)5-10-3-2-9-7(10)11(13)14/h2-3,6,8,12H,4-5H2,1H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=51.7496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.198 g/mol  logS: -0.83948  SlogP: -0.362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739183  Sterimol/B1: 2.5436  Sterimol/B2: 3.20918  Sterimol/B3: 3.95556
  Sterimol/B4: 4.77764  Sterimol/L: 12.4423 
 
 Surface and Volume Properties
  Accessible surface: 390.452  Positive charged surface: 271.07  Negative charged surface: 119.382  Volume: 179.375
  Hydrophobic surface: 225.201  Hydrophilic surface: 165.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03430121
PUBCHEM-ZINC05888056