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PUBCHEM-ZINC06621632

 MMsINC code: MMs03825231
Type: Ionized
Formula: C13H16N3O2+
SMILES:   O(C)c1ccc(cc1)C(=O)NCCc1[nH+]c[nH]c1
InChI:   InChI=1/C13H15N3O2/c1-18-12-4-2-10(3-5-12)13(17)15-7-6-11-8-14-9-16-11/h2-5,8-9H,6-7H2,1H3,(H,14,16)(H,15,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.29 g/mol  logS: -2.14351  SlogP: 0.80987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192387  Sterimol/B1: 2.47255  Sterimol/B2: 2.62654  Sterimol/B3: 3.35408
  Sterimol/B4: 5.12506  Sterimol/L: 17.7023 
 
 Surface and Volume Properties
  Accessible surface: 505.973  Positive charged surface: 406.714  Negative charged surface: 99.2596  Volume: 243.5
  Hydrophobic surface: 341.725  Hydrophilic surface: 164.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03825230
PUBCHEM-ZINC06621632