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PUBCHEM-ZINC05117602

 MMsINC code: MMs03205171
Type: Neutral
Formula: C8H12N4O3
SMILES:   OC(CN1CC1)Cn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C8H12N4O3/c13-7(5-10-3-4-10)6-11-2-1-9-8(11)12(14)15/h1-2,7,13H,3-6H2/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=64.8898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.209 g/mol  logS: -1.11927  SlogP: -0.2658  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0725952  Sterimol/B1: 2.43942  Sterimol/B2: 2.69006  Sterimol/B3: 3.47298
  Sterimol/B4: 5.95021  Sterimol/L: 12.2633 
 
 Surface and Volume Properties
  Accessible surface: 407.588  Positive charged surface: 241.166  Negative charged surface: 166.421  Volume: 189.5
  Hydrophobic surface: 260.239  Hydrophilic surface: 147.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03205172
PUBCHEM-ZINC05117602