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NCID-ZINC03954392

 MMsINC code: MMs02382293
Type: Neutral
Formula: C10H12N6O3
SMILES:   OCc1[nH]c2nc(nc(NC(=O)C)c2n1)NC(=O)C
InChI:   InChI=1/C10H12N6O3/c1-4(18)11-8-7-9(14-6(3-17)13-7)16-10(15-8)12-5(2)19/h17H,3H2,1-2H3,(H3,11,12,13,14,15,16,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.245 g/mol  logS: -2.40668  SlogP: 0.0284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143368  Sterimol/B1: 1.969  Sterimol/B2: 2.37486  Sterimol/B3: 2.37524
  Sterimol/B4: 9.0775  Sterimol/L: 14.3809 
 
 Surface and Volume Properties
  Accessible surface: 472.813  Positive charged surface: 350.145  Negative charged surface: 122.668  Volume: 227.25
  Hydrophobic surface: 243.362  Hydrophilic surface: 229.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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.