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PUBCHEM-ZINC05131713

 MMsINC code: MMs03206585
Type: Neutral
Formula: C3H7N3O4
SMILES:   OC(=O)C(N)CN[N+](=O)[O-]
InChI:   InChI=1/C3H7N3O4/c4-2(3(7)8)1-5-6(9)10/h2,5H,1,4H2,(H,7,8)/t2-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.106 g/mol  logS: 0.26426  SlogP: -1.8204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110341  Sterimol/B1: 2.70163  Sterimol/B2: 2.74514  Sterimol/B3: 3.07312
  Sterimol/B4: 4.20418  Sterimol/L: 10.4345 
 
 Surface and Volume Properties
  Accessible surface: 306.67  Positive charged surface: 160.799  Negative charged surface: 145.871  Volume: 115
  Hydrophobic surface: 50.6961  Hydrophilic surface: 255.9739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.