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NCID-ZINC01701240

 MMsINC code: MMs02330816
Type: Neutral
Formula: C5H5N3O3
SMILES:   O=C1NC(=O)NC=C1\C=N\O
InChI:   InChI=1/C5H5N3O3/c9-4-3(2-7-11)1-6-5(10)8-4/h1-2,11H,(H2,6,8,9,10)/b7-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.62733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.113 g/mol  logS: -0.27041  SlogP: -0.8303  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.97485e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09801  Sterimol/B3: 2.52318
  Sterimol/B4: 5.04835  Sterimol/L: 11.1818 
 
 Surface and Volume Properties
  Accessible surface: 308.509  Positive charged surface: 183.348  Negative charged surface: 125.161  Volume: 122.125
  Hydrophobic surface: 61.5318  Hydrophilic surface: 246.9772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.