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PUBCHEM-ZINC05116450

 MMsINC code: MMs03204195
Type: Neutral
Formula: C9H14N4O3
SMILES:   OC(CN1CC1)Cn1cc([N+](=O)[O-])nc1C
InChI:   InChI=1/C9H14N4O3/c1-7-10-9(13(15)16)6-12(7)5-8(14)4-11-2-3-11/h6,8,14H,2-5H2,1H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=72.5801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.236 g/mol  logS: -0.82108  SlogP: 0.04262  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0629347  Sterimol/B1: 2.17519  Sterimol/B2: 2.56055  Sterimol/B3: 3.40557
  Sterimol/B4: 7.00592  Sterimol/L: 14.2064 
 
 Surface and Volume Properties
  Accessible surface: 442.183  Positive charged surface: 244.353  Negative charged surface: 197.83  Volume: 206.75
  Hydrophobic surface: 271.951  Hydrophilic surface: 170.232
 
 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


MMs03204196
PUBCHEM-ZINC05116450