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NCID-ZINC01705291

 MMsINC code: MMs02333893
Type: Neutral
Formula: C11H13N4O6P
SMILES:   P1(OC2C(OC(n3c4ncnc(N)c4cc3)C2O)CO1)(O)=O
InChI:   InChI=1/C11H13N4O6P/c12-9-5-1-2-15(10(5)14-4-13-9)11-7(16)8-6(20-11)3-19-22(17,18)21-8/h1-2,4,6-8,11,16H,3H2,(H,17,18)(H2,12,13,14)/t6-,7-,8+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.221 g/mol  logS: -1.78958  SlogP: -1.1871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895903  Sterimol/B1: 3.13479  Sterimol/B2: 3.2031  Sterimol/B3: 3.9501
  Sterimol/B4: 6.61445  Sterimol/L: 13.0798 
 
 Surface and Volume Properties
  Accessible surface: 473.36  Positive charged surface: 320.155  Negative charged surface: 148.191  Volume: 253
  Hydrophobic surface: 175.891  Hydrophilic surface: 297.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02333894
NCID-ZINC01705291