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ENAMINE-ZINC04923442

 MMsINC code: MMs01564703
Type: Neutral
Formula: C14H20N4O4
SMILES:   O1CCN(CC1)CCCNC(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H20N4O4/c19-14(15-6-1-7-17-8-10-22-11-9-17)16-12-2-4-13(5-3-12)18(20)21/h2-5H,1,6-11H2,(H2,15,16,19)

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Potential Energy
Epot(MMFF94)=63.1105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.338 g/mol  logS: -2.60956  SlogP: 1.4386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288056  Sterimol/B1: 2.89512  Sterimol/B2: 2.94282  Sterimol/B3: 3.7356
  Sterimol/B4: 4.3742  Sterimol/L: 19.922 
 
 Surface and Volume Properties
  Accessible surface: 567.278  Positive charged surface: 389.241  Negative charged surface: 178.036  Volume: 284.875
  Hydrophobic surface: 406.314  Hydrophilic surface: 160.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01564704
ENAMINE-ZINC04923442