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NCID-ZINC01681569

 MMsINC code: MMs02315453
Type: Ionized
Formula: C5H4N3O3-
SMILES:   O=C1NC(=CC(=N1)N)C(=O)[O-]
InChI:   InChI=1/C5H5N3O3/c6-3-1-2(4(9)10)7-5(11)8-3/h1H,(H,9,10)(H3,6,7,8,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.39086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.105 g/mol  logS: -1.1689  SlogP: -2.2994  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.41975e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09708  Sterimol/B3: 3.23899
  Sterimol/B4: 5.76211  Sterimol/L: 9.90422 
 
 Surface and Volume Properties
  Accessible surface: 295.983  Positive charged surface: 143.412  Negative charged surface: 152.571  Volume: 122.125
  Hydrophobic surface: 35.9368  Hydrophilic surface: 260.0462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02315452
NCID-ZINC01681569