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PUBCHEM-ZINC04552389

 MMsINC code: MMs03133364
Type: Neutral
Formula: C5H6N4O3
SMILES:   O=C1NC=NC(NC)=C1[N+](=O)[O-]
InChI:   InChI=1/C5H6N4O3/c1-6-4-3(9(11)12)5(10)8-2-7-4/h2H,1H3,(H2,6,7,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.128 g/mol  logS: -1.51084  SlogP: -1.1903  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0218416  Sterimol/B1: 2.32367  Sterimol/B2: 2.42064  Sterimol/B3: 3.92971
  Sterimol/B4: 5.33411  Sterimol/L: 9.93352 
 
 Surface and Volume Properties
  Accessible surface: 324.201  Positive charged surface: 216.725  Negative charged surface: 107.476  Volume: 133.25
  Hydrophobic surface: 109.747  Hydrophilic surface: 214.454
 
 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.