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MAYBRIDGE-ZINC04321695

 MMsINC code: MMs02165248
Type: Neutral
Formula: C15H19N3O7
SMILES:   O1C(COC(=O)C)C(OC(=O)C)CC1N1C=CC(=NC1=O)NC(=O)C
InChI:   InChI=1/C15H19N3O7/c1-8(19)16-13-4-5-18(15(22)17-13)14-6-11(24-10(3)21)12(25-14)7-23-9(2)20/h4-5,11-12,14H,6-7H2,1-3H3,(H,16,17,19,22)/t11-,12-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.331 g/mol  logS: -2.00154  SlogP: 0.0801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144365  Sterimol/B1: 2.61245  Sterimol/B2: 5.91561  Sterimol/B3: 6.27583
  Sterimol/B4: 6.4246  Sterimol/L: 15.582 
 
 Surface and Volume Properties
  Accessible surface: 618.799  Positive charged surface: 387.113  Negative charged surface: 231.686  Volume: 308.75
  Hydrophobic surface: 422.765  Hydrophilic surface: 196.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.