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NCID-ZINC04775785

 MMsINC code: MMs02404319
Type: Neutral
Formula: C11H16N6O3
SMILES:   O1C(CO)C(O)CC1n1c2ncnc(N)c2nc1NC
InChI:   InChI=1/C11H16N6O3/c1-13-11-16-8-9(12)14-4-15-10(8)17(11)7-2-5(19)6(3-18)20-7/h4-7,18-19H,2-3H2,1H3,(H,13,16)(H2,12,14,15)/t5-,6+,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.288 g/mol  logS: -1.76519  SlogP: -0.8136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111755  Sterimol/B1: 2.07211  Sterimol/B2: 3.04251  Sterimol/B3: 4.59038
  Sterimol/B4: 8.27614  Sterimol/L: 13.8014 
 
 Surface and Volume Properties
  Accessible surface: 496.457  Positive charged surface: 402.79  Negative charged surface: 93.6671  Volume: 246.75
  Hydrophobic surface: 229.041  Hydrophilic surface: 267.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.