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APOLLO-ZINC00434270

 MMsINC code: MMs00048859
Type: Neutral
Formula: C5H4N2O3
SMILES:   O=C1NC(=O)NC=C1C=O
InChI:   InChI=1/C5H4N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1-2H,(H2,6,7,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.76988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.098 g/mol  logS: -0.45519  SlogP: -1.0914  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.77419e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09772  Sterimol/B3: 2.43769
  Sterimol/B4: 5.26419  Sterimol/L: 9.52381 
 
 Surface and Volume Properties
  Accessible surface: 277.478  Positive charged surface: 157.451  Negative charged surface: 120.028  Volume: 110.875
  Hydrophobic surface: 63.5828  Hydrophilic surface: 213.8952
 
 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.