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PUBCHEM-ZINC03874750

 MMsINC code: MMs03082562
Type: Neutral
Formula: C5H9N3O4
SMILES:   OC(=O)C1N([N+]([O-])=NO)CCC1
InChI:   InChI=1/C5H9N3O4/c9-5(10)4-2-1-3-7(4)8(12)6-11/h4,11H,1-3H2,(H,9,10)/b8-6+/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=73.7619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.144 g/mol  logS: -0.00479  SlogP: -0.1979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167533  Sterimol/B1: 2.32695  Sterimol/B2: 2.89969  Sterimol/B3: 3.19662
  Sterimol/B4: 6.43279  Sterimol/L: 10.0961 
 
 Surface and Volume Properties
  Accessible surface: 338.432  Positive charged surface: 202.463  Negative charged surface: 135.969  Volume: 141.625
  Hydrophobic surface: 143.787  Hydrophilic surface: 194.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03082563
PUBCHEM-ZINC03874750