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NCID-ZINC01847152

 MMsINC code: MMs02371204
Type: Neutral
Formula: C13H18N3O3+
SMILES:   OC(=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)/p+1/b14-8+

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Potential Energy
Epot(MMFF94)=111.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.305 g/mol  logS: -1.50716  SlogP: 0.5411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032837  Sterimol/B1: 2.35249  Sterimol/B2: 4.09534  Sterimol/B3: 4.77981
  Sterimol/B4: 5.61018  Sterimol/L: 15.6421 
 
 Surface and Volume Properties
  Accessible surface: 512.978  Positive charged surface: 384.642  Negative charged surface: 128.336  Volume: 255.5
  Hydrophobic surface: 309.396  Hydrophilic surface: 203.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02371205
NCID-ZINC01847152