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CHEMBRIDGE-ZINC04278380

 MMsINC code: MMs00767237
Type: Tautomer
Formula: C17H20N6
SMILES:   n1n(c(\N=C\N2CCN(CC2)C)c(c1)C#N)-c1ccc(cc1)C
InChI:   InChI=1/C17H20N6/c1-14-3-5-16(6-4-14)23-17(15(11-18)12-20-23)19-13-22-9-7-21(2)8-10-22/h3-6,12-13H,7-10H2,1-2H3/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.389 g/mol  logS: -2.80878  SlogP: 1.9596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764537  Sterimol/B1: 2.24959  Sterimol/B2: 3.67076  Sterimol/B3: 3.89162
  Sterimol/B4: 10.0226  Sterimol/L: 14.8543 
 
 Surface and Volume Properties
  Accessible surface: 581.699  Positive charged surface: 417.458  Negative charged surface: 164.241  Volume: 311.375
  Hydrophobic surface: 476.115  Hydrophilic surface: 105.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00767236
CHEMBRIDGE-ZINC04278380