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PUBCHEM-ZINC05975207

 MMsINC code: MMs03470867
Type: Neutral
Formula: C11H14N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2NC=NCC(=O)c2nc1
InChI:   InChI=1/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-4,6,8-9,11,16,18-19H,1-2H2,(H,12,13)/t6-,8-,9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.256 g/mol  logS: -0.55877  SlogP: -1.7734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648345  Sterimol/B1: 2.1699  Sterimol/B2: 2.69109  Sterimol/B3: 3.44365
  Sterimol/B4: 6.11568  Sterimol/L: 13.8149 
 
 Surface and Volume Properties
  Accessible surface: 465.169  Positive charged surface: 347.643  Negative charged surface: 117.526  Volume: 237.75
  Hydrophobic surface: 206.147  Hydrophilic surface: 259.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs03470868
PUBCHEM-ZINC05975207