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NCID-ZINC05541160

 MMsINC code: MMs02471891
Type: Ionized
Formula: C13H16N3O3-
SMILES:   O=C(N1CCCC1C(=O)[O-])c1nccc(N(C)C)c1
InChI:   InChI=1/C13H17N3O3/c1-15(2)9-5-6-14-10(8-9)12(17)16-7-3-4-11(16)13(18)19/h5-6,8,11H,3-4,7H2,1-2H3,(H,18,19)/p-1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=81.9422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.289 g/mol  logS: -1.05588  SlogP: -0.4979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552384  Sterimol/B1: 3.54128  Sterimol/B2: 4.13089  Sterimol/B3: 4.13767
  Sterimol/B4: 4.88409  Sterimol/L: 14.4392 
 
 Surface and Volume Properties
  Accessible surface: 489.465  Positive charged surface: 361.031  Negative charged surface: 128.435  Volume: 249.625
  Hydrophobic surface: 373.18  Hydrophilic surface: 116.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02471890
NCID-ZINC05541160