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PUBCHEM-ZINC02018020

 MMsINC code: MMs02853701
Type: Neutral
Formula: C13H15N3
SMILES:   [nH]1cc(c2cc(ccc12)C#N)CCN(C)C
InChI:   InChI=1/C13H15N3/c1-16(2)6-5-11-9-15-13-4-3-10(8-14)7-12(11)13/h3-4,7,9,15H,5-6H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.284 g/mol  logS: -1.95863  SlogP: 2.14365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817448  Sterimol/B1: 2.34935  Sterimol/B2: 4.08861  Sterimol/B3: 4.93424
  Sterimol/B4: 6.01822  Sterimol/L: 12.9758 
 
 Surface and Volume Properties
  Accessible surface: 451.25  Positive charged surface: 314.474  Negative charged surface: 131.835  Volume: 225
  Hydrophobic surface: 322.316  Hydrophilic surface: 128.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02853702
PUBCHEM-ZINC02018020