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NCID-ZINC04714989

 MMsINC code: MMs02395910
Type: Neutral
Formula: C4H5N5O3
SMILES:   O=C1NC=NC(NN)=C1[N+](=O)[O-]
InChI:   InChI=1/C4H5N5O3/c5-8-3-2(9(11)12)4(10)7-1-6-3/h1H,5H2,(H2,6,7,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.116 g/mol  logS: -1.41519  SlogP: -1.9464  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00944076  Sterimol/B1: 2.1112  Sterimol/B2: 2.16142  Sterimol/B3: 2.51672
  Sterimol/B4: 6.69688  Sterimol/L: 9.40027 
 
 Surface and Volume Properties
  Accessible surface: 307.679  Positive charged surface: 180.733  Negative charged surface: 126.946  Volume: 125.75
  Hydrophobic surface: 21.9432  Hydrophilic surface: 285.7358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.