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NCID-ZINC01620672

 MMsINC code: MMs02268770
Type: Neutral
Formula: C7H7N3O6
SMILES:   O=C1NC(=O)N(C=C1[N+](=O)[O-])CCC(O)=O
InChI:   InChI=1/C7H7N3O6/c11-5(12)1-2-9-3-4(10(15)16)6(13)8-7(9)14/h3H,1-2H2,(H,11,12)(H,8,13,14)

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Potential Energy
Epot(MMFF94)=-2.19017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.148 g/mol  logS: -1.01108  SlogP: -0.869  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0661428  Sterimol/B1: 2.58676  Sterimol/B2: 3.16645  Sterimol/B3: 3.89793
  Sterimol/B4: 5.00745  Sterimol/L: 12.8503 
 
 Surface and Volume Properties
  Accessible surface: 381.834  Positive charged surface: 185.572  Negative charged surface: 196.262  Volume: 171.25
  Hydrophobic surface: 83.8501  Hydrophilic surface: 297.9839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02268771
NCID-ZINC01620672