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PUBCHEM-ZINC05885151

 MMsINC code: MMs03428513
Type: Neutral
Formula: C7H10N4O5
SMILES:   OC(CC)Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-]
InChI:   InChI=1/C7H10N4O5/c1-2-5(12)3-9-4-6(10(13)14)8-7(9)11(15)16/h4-5,12H,2-3H2,1H3/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=74.5407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.18 g/mol  logS: -2.70301  SlogP: 0.7368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892768  Sterimol/B1: 2.15046  Sterimol/B2: 3.70632  Sterimol/B3: 3.95748
  Sterimol/B4: 5.67412  Sterimol/L: 13.3046 
 
 Surface and Volume Properties
  Accessible surface: 405.844  Positive charged surface: 186.653  Negative charged surface: 219.19  Volume: 186.5
  Hydrophobic surface: 137.903  Hydrophilic surface: 267.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.