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NCID-ZINC01631733

 MMsINC code: MMs02276576
Type: Neutral
Formula: C7H5N3O2
SMILES:   O=C1NC=Nc2c1[nH]cc2C=O
InChI:   InChI=1/C7H5N3O2/c11-2-4-1-8-6-5(4)9-3-10-7(6)12/h1-3,8H,(H,9,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.94689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.136 g/mol  logS: -0.68998  SlogP: 0.2304  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.84541e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09861  Sterimol/B3: 2.88095
  Sterimol/B4: 4.94606  Sterimol/L: 10.3905 
 
 Surface and Volume Properties
  Accessible surface: 320.995  Positive charged surface: 198.57  Negative charged surface: 122.426  Volume: 139.25
  Hydrophobic surface: 76.2523  Hydrophilic surface: 244.7427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.