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SIAL-ZINC04517725

MMsINC code: MMs03916410

Type: Ionized
Formula: C14H17N5O7P-
SMILES:   P1(OC2C(OC(n3c4ncnc(N)c4nc3)C2OC(=O)CCC)CO1)(=O)[O-]
InChI:   InChI=1/C14H18N5O7P/c1-2-3-8(20)25-11-10-7(4-23-27(21,22)26-10)24-14(11)19-6-18-9-12(15)16-5-17-13(9)19/h5-7,10-11,14H,2-4H2,1H3,(H,21,22)(H2,15,16,17)/p-1/t7-,10-,11-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=17.5719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.292 g/mol  logS: -2.8534  SlogP: -1.0731  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152358  Sterimol/B1: 2.37276  Sterimol/B2: 3.46968  Sterimol/B3: 4.64069
  Sterimol/B4: 10.6925  Sterimol/L: 15.4918 
 
 Surface and Volume Properties
  Accessible surface: 600.742  Positive charged surface: 391.428  Negative charged surface: 209.315  Volume: 320.875
  Hydrophobic surface: 271.004  Hydrophilic surface: 329.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1

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MMs03916409
SIAL-ZINC04517725