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PUBCHEM-ZINC01418713

 MMsINC code: MMs02804241
Type: Neutral
Formula: C14H15N3
SMILES:   n1ccc(cc1)\C=N\c1ccc(N(C)C)cc1
InChI:   InChI=1/C14H15N3/c1-17(2)14-5-3-13(4-6-14)16-11-12-7-9-15-10-8-12/h3-11H,1-2H3/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.295 g/mol  logS: -1.97889  SlogP: 2.8982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241868  Sterimol/B1: 2.48699  Sterimol/B2: 2.89176  Sterimol/B3: 3.29608
  Sterimol/B4: 4.69439  Sterimol/L: 15.7005 
 
 Surface and Volume Properties
  Accessible surface: 478.396  Positive charged surface: 364.772  Negative charged surface: 113.624  Volume: 237.375
  Hydrophobic surface: 445.574  Hydrophilic surface: 32.822
 
 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


MMs02804242
PUBCHEM-ZINC01418713