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NCID-ZINC05543849

 MMsINC code: MMs02473152
Type: Neutral
Formula: C10H16N4O6
SMILES:   O1C(CO)C(O)C(O)C1NC=1C(=O)NC(OC)=NC=1N
InChI:   InChI=1/C10H16N4O6/c1-19-10-13-7(11)4(8(18)14-10)12-9-6(17)5(16)3(2-15)20-9/h3,5-6,9,12,15-17H,2H2,1H3,(H3,11,13,14,18)/t3-,5+,6-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.26 g/mol  logS: -0.18662  SlogP: -3.725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457373  Sterimol/B1: 2.92316  Sterimol/B2: 3.15922  Sterimol/B3: 4.1554
  Sterimol/B4: 4.54438  Sterimol/L: 15.2975 
 
 Surface and Volume Properties
  Accessible surface: 494.837  Positive charged surface: 394.308  Negative charged surface: 100.529  Volume: 240.5
  Hydrophobic surface: 191.719  Hydrophilic surface: 303.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.