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PUBCHEM-ZINC06585236

 MMsINC code: MMs03809692
Type: Neutral
Formula: C8H12N4O3
SMILES:   O1C(CCC1n1nc(nc1)C(=O)N)CO
InChI:   InChI=1/C8H12N4O3/c9-7(14)8-10-4-12(11-8)6-2-1-5(3-13)15-6/h4-6,13H,1-3H2,(H2,9,14)/t5-,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.209 g/mol  logS: -0.33454  SlogP: -0.8576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124607  Sterimol/B1: 2.19002  Sterimol/B2: 2.4644  Sterimol/B3: 4.50163
  Sterimol/B4: 5.17002  Sterimol/L: 12.512 
 
 Surface and Volume Properties
  Accessible surface: 417.598  Positive charged surface: 306.802  Negative charged surface: 110.796  Volume: 186.5
  Hydrophobic surface: 205.954  Hydrophilic surface: 211.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.