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ENAMINE-ZINC03474428

 MMsINC code: MMs01462830
Type: Neutral
Formula: C14H15N3O4
SMILES:   O(C(=O)c1ccc(cc1)C#N)CC(=O)NC(=O)NCCC
InChI:   InChI=1/C14H15N3O4/c1-2-7-16-14(20)17-12(18)9-21-13(19)11-5-3-10(8-15)4-6-11/h3-6H,2,7,9H2,1H3,(H2,16,17,18,20)

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Potential Energy
Epot(MMFF94)=35.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.291 g/mol  logS: -3.04762  SlogP: 0.950884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00627018  Sterimol/B1: 2.37533  Sterimol/B2: 2.37616  Sterimol/B3: 3.42564
  Sterimol/B4: 4.85097  Sterimol/L: 21.1091 
 
 Surface and Volume Properties
  Accessible surface: 561.365  Positive charged surface: 347.702  Negative charged surface: 213.664  Volume: 271.375
  Hydrophobic surface: 315.828  Hydrophilic surface: 245.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.