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CHEMBLOCK-ZINC02351379

 MMsINC code: MMs00531360
Type: Neutral
Formula: C16H19N3O5
SMILES:   O1CCCC1CNC(=O)C(=O)N\N=C\c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C16H19N3O5/c1-23-16(22)12-6-4-11(5-7-12)9-18-19-15(21)14(20)17-10-13-3-2-8-24-13/h4-7,9,13H,2-3,8,10H2,1H3,(H,17,20)(H,19,21)/b18-9+/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=100.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.344 g/mol  logS: -3.01957  SlogP: 0.2185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00896223  Sterimol/B1: 2.56615  Sterimol/B2: 2.85746  Sterimol/B3: 3.32443
  Sterimol/B4: 6.719  Sterimol/L: 21.6068 
 
 Surface and Volume Properties
  Accessible surface: 631.703  Positive charged surface: 446.991  Negative charged surface: 184.712  Volume: 309.75
  Hydrophobic surface: 444.79  Hydrophilic surface: 186.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.