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NCID-ZINC04744294

 MMsINC code: MMs02399898
Type: Ionized
Formula: C13H17N3O3
SMILES:   O=C([O-])c1ccccc1\C=N/NC(=O)C[N+](C)(C)C
InChI:   InChI=1/C13H17N3O3/c1-16(2,3)9-12(17)15-14-8-10-6-4-5-7-11(10)13(18)19/h4-8H,9H2,1-3H3,(H-,15,17,18,19)/b14-8-

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Potential Energy
Epot(MMFF94)=83.1675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.297 g/mol  logS: -1.76761  SlogP: -0.7936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08591  Sterimol/B1: 2.19547  Sterimol/B2: 3.89189  Sterimol/B3: 4.90585
  Sterimol/B4: 5.08111  Sterimol/L: 14.4499 
 
 Surface and Volume Properties
  Accessible surface: 509.685  Positive charged surface: 345.198  Negative charged surface: 164.487  Volume: 257
  Hydrophobic surface: 307.96  Hydrophilic surface: 201.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 1
  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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Parent related molecule:


MMs02399897
NCID-ZINC04744294