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SIAL-ZINC04513950

MMsINC code: MMs03916260

Type: Ionized
Formula: C17H16N6O7P-
SMILES:   P1(OC2C(OC(n3c4ncnc(N)c4nc3)C2OC(=O)c2ccccc2N)CO1)(=O)[O-]
InChI:   InChI=1/C17H17N6O7P/c18-9-4-2-1-3-8(9)17(24)29-13-12-10(5-27-31(25,26)30-12)28-16(13)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16H,5,18H2,(H,25,26)(H2,19,20,21)/p-1/t10-,12+,13+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=48.9872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.324 g/mol  logS: -3.61783  SlogP: -0.9772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125495  Sterimol/B1: 2.30707  Sterimol/B2: 3.31885  Sterimol/B3: 4.46545
  Sterimol/B4: 10.0051  Sterimol/L: 13.8826 
 
 Surface and Volume Properties
  Accessible surface: 605.036  Positive charged surface: 385.056  Negative charged surface: 219.98  Volume: 353.5
  Hydrophobic surface: 296.02  Hydrophilic surface: 309.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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MMs03916259
SIAL-ZINC04513950