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PUBCHEM-ZINC04085837

 MMsINC code: MMs03089022
Type: Neutral
Formula: C5H7N5O3
SMILES:   O(C)c1nc(nc(N)c1[N+](=O)[O-])N
InChI:   InChI=1/C5H7N5O3/c1-13-4-2(10(11)12)3(6)8-5(7)9-4/h1H3,(H4,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.6381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.143 g/mol  logS: -1.79437  SlogP: -0.4422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421274  Sterimol/B1: 2.86439  Sterimol/B2: 2.86556  Sterimol/B3: 3.44982
  Sterimol/B4: 6.22719  Sterimol/L: 9.96914 
 
 Surface and Volume Properties
  Accessible surface: 355.924  Positive charged surface: 235.06  Negative charged surface: 120.864  Volume: 147.375
  Hydrophobic surface: 94.7492  Hydrophilic surface: 261.1748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.