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SIAL-ZINC04557118

 MMsINC code: MMs03922927
Type: Ionized
Formula: C14H17N5O6P-
SMILES:   P1(OC2CC(OC2CO1)n1c2ncnc(NC(=O)CCC)c2nc1)(=O)[O-]
InChI:   InChI=1/C14H18N5O6P/c1-2-3-10(20)18-13-12-14(16-6-15-13)19(7-17-12)11-4-8-9(24-11)5-23-26(21,22)25-8/h6-9,11H,2-5H2,1H3,(H,21,22)(H,15,16,18,20)/p-1/t8-,9+,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.3672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.293 g/mol  logS: -3.12821  SlogP: -0.2385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318912  Sterimol/B1: 3.03192  Sterimol/B2: 3.32323  Sterimol/B3: 3.9604
  Sterimol/B4: 7.32093  Sterimol/L: 20.0367 
 
 Surface and Volume Properties
  Accessible surface: 600.041  Positive charged surface: 392.816  Negative charged surface: 207.225  Volume: 310.5
  Hydrophobic surface: 314.022  Hydrophilic surface: 286.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03922926
SIAL-ZINC04557118