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CHEMBLOCK-ZINC02898620

 MMsINC code: MMs00534396
Type: Tautomer
Formula: C15H19N3O4
SMILES:   OC(=O)c1ccc(cc1)\C=N\NC(=O)CC(=O)NCC(C)C
InChI:   InChI=1/C15H19N3O4/c1-10(2)8-16-13(19)7-14(20)18-17-9-11-3-5-12(6-4-11)15(21)22/h3-6,9-10H,7-8H2,1-2H3,(H,16,19)(H,18,20)(H,21,22)/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.334 g/mol  logS: -2.52489  SlogP: 0.9972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106395  Sterimol/B1: 2.37516  Sterimol/B2: 2.87029  Sterimol/B3: 3.70044
  Sterimol/B4: 5.36923  Sterimol/L: 21.0273 
 
 Surface and Volume Properties
  Accessible surface: 591.503  Positive charged surface: 386.292  Negative charged surface: 205.21  Volume: 292.375
  Hydrophobic surface: 336.314  Hydrophilic surface: 255.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00534392
CHEMBLOCK-ZINC02898620