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PUBCHEM-ZINC05888224

 MMsINC code: MMs03430220
Type: Neutral
Formula: C7H10N4O4
SMILES:   O(C(=O)C(N)Cc1[nH]cnc1[N+](=O)[O-])C
InChI:   InChI=1/C7H10N4O4/c1-15-7(12)4(8)2-5-6(11(13)14)10-3-9-5/h3-4H,2,8H2,1H3,(H,9,10)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=82.4848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.181 g/mol  logS: -1.37807  SlogP: -0.63933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669479  Sterimol/B1: 2.76397  Sterimol/B2: 3.23109  Sterimol/B3: 3.40832
  Sterimol/B4: 4.85406  Sterimol/L: 11.9181 
 
 Surface and Volume Properties
  Accessible surface: 389.636  Positive charged surface: 261.735  Negative charged surface: 127.9  Volume: 178.625
  Hydrophobic surface: 198.427  Hydrophilic surface: 191.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.