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CHEMBRIDGE-ZINC02845426

 MMsINC code: MMs00725604
Type: Neutral
Formula: C17H21N5
SMILES:   n1n(c(\N=C\N(CCCC)C)c(c1)C#N)-c1ccc(cc1)C
InChI:   InChI=1/C17H21N5/c1-4-5-10-21(3)13-19-17-15(11-18)12-20-22(17)16-8-6-14(2)7-9-16/h6-9,12-13H,4-5,10H2,1-3H3/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.39 g/mol  logS: -3.80625  SlogP: 3.4441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128663  Sterimol/B1: 2.27257  Sterimol/B2: 4.63866  Sterimol/B3: 5.28367
  Sterimol/B4: 9.41312  Sterimol/L: 13.2185 
 
 Surface and Volume Properties
  Accessible surface: 578.097  Positive charged surface: 389.688  Negative charged surface: 188.409  Volume: 312
  Hydrophobic surface: 454.646  Hydrophilic surface: 123.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.