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CHEMBLOCK-ZINC01424796

 MMsINC code: MMs00520409
Type: Ionized
Formula: C15H16N3O4-
SMILES:   O(C)c1cc(ccc1)C(=O)Nc1cn(nc1)CCCC(=O)[O-]
InChI:   InChI=1/C15H17N3O4/c1-22-13-5-2-4-11(8-13)15(21)17-12-9-16-18(10-12)7-3-6-14(19)20/h2,4-5,8-10H,3,6-7H2,1H3,(H,17,21)(H,19,20)/p-1

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Potential Energy
Epot(MMFF94)=40.4091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.31 g/mol  logS: -2.07528  SlogP: 0.9405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431069  Sterimol/B1: 2.85957  Sterimol/B2: 3.74783  Sterimol/B3: 4.58401
  Sterimol/B4: 4.61463  Sterimol/L: 19.6719 
 
 Surface and Volume Properties
  Accessible surface: 564.145  Positive charged surface: 364.566  Negative charged surface: 199.579  Volume: 283.75
  Hydrophobic surface: 385.656  Hydrophilic surface: 178.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00520408
CHEMBLOCK-ZINC01424796