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CHEMBLOCK-ZINC02898620

 MMsINC code: MMs00534410
Type: Ionized
Formula: C15H18N3O4-
SMILES:   O=C([O-])c1ccc(cc1)\C=N/NC(=O)\C=C(\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/h3-7,9-10,16,19H,8H2,1-2H3,(H,18,20)(H,21,22)/p-1/b13-7+,17-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.326 g/mol  logS: -2.73365  SlogP: 0.1452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405377  Sterimol/B1: 3.21409  Sterimol/B2: 3.81995  Sterimol/B3: 4.01696
  Sterimol/B4: 5.27095  Sterimol/L: 18.0073 
 
 Surface and Volume Properties
  Accessible surface: 586.765  Positive charged surface: 349.776  Negative charged surface: 236.988  Volume: 291
  Hydrophobic surface: 337.889  Hydrophilic surface: 248.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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