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NCID-ZINC05158644

 MMsINC code: MMs02444611
Type: Neutral
Formula: C13H16N5O6P
SMILES:   P1(OC2C(OC(n3c4ncnc(N)c4nc3)C2O)CO1)(OCC=C)=O
InChI:   InChI=1/C13H16N5O6P/c1-2-3-21-25(20)22-4-7-10(24-25)9(19)13(23-7)18-6-17-8-11(14)15-5-16-12(8)18/h2,5-7,9-10,13,19H,1,3-4H2,(H2,14,15,16)/t7-,9+,10-,13-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.274 g/mol  logS: -2.28823  SlogP: -0.5818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381718  Sterimol/B1: 3.18025  Sterimol/B2: 3.53555  Sterimol/B3: 3.77535
  Sterimol/B4: 5.41497  Sterimol/L: 19.4145 
 
 Surface and Volume Properties
  Accessible surface: 578.855  Positive charged surface: 398.315  Negative charged surface: 180.54  Volume: 298.75
  Hydrophobic surface: 255.771  Hydrophilic surface: 323.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02444612
NCID-ZINC05158644