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ENAMINE-ZINC03231241

 MMsINC code: MMs01319223
Type: Neutral
Formula: C16H18N5+
SMILES:   [NH3+]CCCNc1nc(nc2c1cccc2)-c1ccncc1
InChI:   InChI=1/C16H17N5/c17-8-3-9-19-16-13-4-1-2-5-14(13)20-15(21-16)12-6-10-18-11-7-12/h1-2,4-7,10-11H,3,8-9,17H2,(H,19,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.355 g/mol  logS: -3.5384  SlogP: 1.7357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135531  Sterimol/B1: 2.37216  Sterimol/B2: 2.38681  Sterimol/B3: 2.51212
  Sterimol/B4: 11.0601  Sterimol/L: 14.7408 
 
 Surface and Volume Properties
  Accessible surface: 545.895  Positive charged surface: 398.583  Negative charged surface: 136.241  Volume: 284.625
  Hydrophobic surface: 400.047  Hydrophilic surface: 145.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01319224
ENAMINE-ZINC03231241