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PUBCHEM-ZINC05888092

 MMsINC code: MMs03430143
Type: Neutral
Formula: C10H14N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2nnnc(NC)c2nc1
InChI:   InChI=1/C10H14N6O4/c1-11-8-5-9(14-15-13-8)16(3-12-5)10-7(19)6(18)4(2-17)20-10/h3-4,6-7,10,17-19H,2H2,1H3,(H,11,13,14)/t4-,6-,7-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.26 g/mol  logS: -0.39034  SlogP: -2.03  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418871  Sterimol/B1: 2.9072  Sterimol/B2: 3.10496  Sterimol/B3: 4.02974
  Sterimol/B4: 4.60909  Sterimol/L: 15.0414 
 
 Surface and Volume Properties
  Accessible surface: 488.861  Positive charged surface: 364.176  Negative charged surface: 94.278  Volume: 237.75
  Hydrophobic surface: 257.885  Hydrophilic surface: 230.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03430144
PUBCHEM-ZINC05888092