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ENAMINE-ZINC03174312

 MMsINC code: MMs01295226
Type: Neutral
Formula: C15H16N3+
SMILES:   [nH+]1c2c([nH]c1C(C#N)=C1CCCCC1)cccc2
InChI:   InChI=1/C15H15N3/c16-10-12(11-6-2-1-3-7-11)15-17-13-8-4-5-9-14(13)18-15/h4-5,8-9H,1-3,6-7H2,(H,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.314 g/mol  logS: -4.57318  SlogP: 3.22328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924449  Sterimol/B1: 2.62246  Sterimol/B2: 3.92937  Sterimol/B3: 4.04444
  Sterimol/B4: 5.7023  Sterimol/L: 14.0806 
 
 Surface and Volume Properties
  Accessible surface: 476.072  Positive charged surface: 317.28  Negative charged surface: 158.793  Volume: 245.75
  Hydrophobic surface: 353.594  Hydrophilic surface: 122.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs01295227
ENAMINE-ZINC03174312