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NCID-ZINC05734924

 MMsINC code: MMs02492754
Type: Neutral
Formula: C6H7N5O4
SMILES:   O=C1NC(=O)NC=C1NC(=O)N(N=O)C
InChI:   InChI=1/C6H7N5O4/c1-11(10-15)6(14)8-3-2-7-5(13)9-4(3)12/h2H,1H3,(H,8,14)(H2,7,9,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.153 g/mol  logS: -0.92574  SlogP: -1.01  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594079  Sterimol/B1: 2.46902  Sterimol/B2: 2.94191  Sterimol/B3: 3.58714
  Sterimol/B4: 4.33366  Sterimol/L: 12.5792 
 
 Surface and Volume Properties
  Accessible surface: 376.231  Positive charged surface: 206.689  Negative charged surface: 169.542  Volume: 163
  Hydrophobic surface: 181.145  Hydrophilic surface: 195.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.