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CHEMBLOCK-ZINC04653710

 MMsINC code: MMs00567975
Type: Neutral
Formula: C7H7N5O3
SMILES:   O=C1n2nc(N)c([N+](=O)[O-])c2NC(=C1)C
InChI:   InChI=1/C7H7N5O3/c1-3-2-4(13)11-7(9-3)5(12(14)15)6(8)10-11/h2,9H,1H3,(H2,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.165 g/mol  logS: -1.7599  SlogP: 0.343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252691  Sterimol/B1: 2.86436  Sterimol/B2: 2.86478  Sterimol/B3: 3.46918
  Sterimol/B4: 5.76286  Sterimol/L: 11.455 
 
 Surface and Volume Properties
  Accessible surface: 372.339  Positive charged surface: 166.521  Negative charged surface: 205.818  Volume: 164
  Hydrophobic surface: 133.134  Hydrophilic surface: 239.205
 
 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.