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NCID-ZINC05923160

 MMsINC code: MMs02511486
Type: Neutral
Formula: C15H24N4O7
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NCCCCC(N)C(O)=O
InChI:   InChI=1/C15H24N4O7/c16-8(14(23)24)3-1-2-5-17-10-4-6-19(15(25)18-10)13-12(22)11(21)9(7-20)26-13/h4,6,8-9,11-13,20-22H,1-3,5,7,16H2,(H,23,24)(H,17,18,25)/t8-,9+,11-,12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.378 g/mol  logS: -0.25893  SlogP: -2.055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261746  Sterimol/B1: 2.42891  Sterimol/B2: 3.16799  Sterimol/B3: 3.74656
  Sterimol/B4: 5.57947  Sterimol/L: 20.7884 
 
 Surface and Volume Properties
  Accessible surface: 637.745  Positive charged surface: 466.051  Negative charged surface: 171.694  Volume: 328.125
  Hydrophobic surface: 295.133  Hydrophilic surface: 342.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.