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PUBCHEM-ZINC06025645

 MMsINC code: MMs03500666
Type: Neutral
Formula: C16H20N4O5
SMILES:   O1C(C(O)C(O)C1CO)c1[nH]c(C(=O)NCc2ccccc2)c(n1)N
InChI:   InChI=1/C16H20N4O5/c17-14-10(16(24)18-6-8-4-2-1-3-5-8)19-15(20-14)13-12(23)11(22)9(7-21)25-13/h1-5,9,11-13,21-23H,6-7,17H2,(H,18,24)(H,19,20)/t9-,11+,12+,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.359 g/mol  logS: -1.57743  SlogP: -0.5622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780372  Sterimol/B1: 3.40817  Sterimol/B2: 3.56552  Sterimol/B3: 3.70796
  Sterimol/B4: 9.15144  Sterimol/L: 14.7582 
 
 Surface and Volume Properties
  Accessible surface: 614.743  Positive charged surface: 429.189  Negative charged surface: 185.554  Volume: 311.5
  Hydrophobic surface: 337.221  Hydrophilic surface: 277.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.