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CHEMBRIDGE-ZINC04748877

 MMsINC code: MMs00783039
Type: Neutral
Formula: C14H19N3O3
SMILES:   O=C(N1CCN(CC1)CCC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H19N3O3/c1-2-7-15-8-10-16(11-9-15)14(18)12-3-5-13(6-4-12)17(19)20/h3-6H,2,7-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.324 g/mol  logS: -2.79096  SlogP: 1.7626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608077  Sterimol/B1: 2.78372  Sterimol/B2: 3.25033  Sterimol/B3: 3.90521
  Sterimol/B4: 5.42438  Sterimol/L: 17.1287 
 
 Surface and Volume Properties
  Accessible surface: 513.6  Positive charged surface: 324.236  Negative charged surface: 189.363  Volume: 265.75
  Hydrophobic surface: 375.155  Hydrophilic surface: 138.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00783040
CHEMBRIDGE-ZINC04748877