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ENAMINE-ZINC04965193

 MMsINC code: MMs01570360
Type: Neutral
Formula: C13H13N3O5
SMILES:   O(C(=O)CCC)CC(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChI:   InChI=1/C13H13N3O5/c1-2-3-13(18)21-8-12(17)15-11-5-4-10(16(19)20)6-9(11)7-14/h4-6H,2-3,8H2,1H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=72.7165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.263 g/mol  logS: -3.86065  SlogP: 1.74828  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0127865  Sterimol/B1: 2.53129  Sterimol/B2: 3.05021  Sterimol/B3: 3.70649
  Sterimol/B4: 6.4496  Sterimol/L: 18.6922 
 
 Surface and Volume Properties
  Accessible surface: 529.852  Positive charged surface: 285.991  Negative charged surface: 243.861  Volume: 255.5
  Hydrophobic surface: 276.202  Hydrophilic surface: 253.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.