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ENAMINE-ZINC01767301

 MMsINC code: MMs01244040
Type: Neutral
Formula: C13H16N3+
SMILES:   [NH2+]=C1N2C(=Nc3c1cccc3)CCCCC2
InChI:   InChI=1/C13H15N3/c14-13-10-6-3-4-7-11(10)15-12-8-2-1-5-9-16(12)13/h3-4,6-7,14H,1-2,5,8-9H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.292 g/mol  logS: -2.8979  SlogP: 1.1119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053798  Sterimol/B1: 3.16943  Sterimol/B2: 3.26417  Sterimol/B3: 4.22399
  Sterimol/B4: 4.51995  Sterimol/L: 12.7332 
 
 Surface and Volume Properties
  Accessible surface: 416.699  Positive charged surface: 297.394  Negative charged surface: 119.306  Volume: 221.375
  Hydrophobic surface: 345.519  Hydrophilic surface: 71.18
 
 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


MMs01244041
ENAMINE-ZINC01767301