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CHEMBRIDGE-ZINC04278381

 MMsINC code: MMs00767238
Type: Neutral
Formula: C16H19N6+
SMILES:   [NH+]1(CCN(CC1)\C=N\c1n(ncc1C#N)-c1ccccc1)C
InChI:   InChI=1/C16H18N6/c1-20-7-9-21(10-8-20)13-18-16-14(11-17)12-19-22(16)15-5-3-2-4-6-15/h2-6,12-13H,7-10H2,1H3/p+1/b18-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.37 g/mol  logS: -2.31047  SlogP: 0.234084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113609  Sterimol/B1: 3.50529  Sterimol/B2: 3.66592  Sterimol/B3: 4.90367
  Sterimol/B4: 8.41842  Sterimol/L: 13.2994 
 
 Surface and Volume Properties
  Accessible surface: 552.033  Positive charged surface: 396.888  Negative charged surface: 155.145  Volume: 302
  Hydrophobic surface: 391.723  Hydrophilic surface: 160.31
 
 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


MMs00767239
CHEMBRIDGE-ZINC04278381