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IBS-ZINC04837180

 MMsINC code: MMs01900256
Type: Neutral
Formula: C15H16N5+
SMILES:   [NH2+]1CCN(CC1)c1nc(cc(n1)C#N)-c1ccccc1
InChI:   InChI=1/C15H15N5/c16-11-13-10-14(12-4-2-1-3-5-12)19-15(18-13)20-8-6-17-7-9-20/h1-5,10,17H,6-9H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.328 g/mol  logS: -3.60731  SlogP: 0.398684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399638  Sterimol/B1: 2.8731  Sterimol/B2: 3.02851  Sterimol/B3: 3.19359
  Sterimol/B4: 8.89609  Sterimol/L: 14.3249 
 
 Surface and Volume Properties
  Accessible surface: 516.941  Positive charged surface: 358.177  Negative charged surface: 153.919  Volume: 267
  Hydrophobic surface: 334.366  Hydrophilic surface: 182.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01900257
IBS-ZINC04837180