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ASINEX-ZINC00241456

 MMsINC code: MMs00097308
Type: Tautomer
Formula: C18H17N3
SMILES:   n1c2n(cc1C)-c1c(N2Cc2ccc(cc2)C)cccc1
InChI:   InChI=1/C18H17N3/c1-13-7-9-15(10-8-13)12-21-17-6-4-3-5-16(17)20-11-14(2)19-18(20)21/h3-11H,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.355 g/mol  logS: -4.96969  SlogP: 4.40724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125011  Sterimol/B1: 2.15866  Sterimol/B2: 5.09057  Sterimol/B3: 5.3399
  Sterimol/B4: 7.04595  Sterimol/L: 13.4419 
 
 Surface and Volume Properties
  Accessible surface: 530.812  Positive charged surface: 314.738  Negative charged surface: 216.073  Volume: 283.625
  Hydrophobic surface: 483.488  Hydrophilic surface: 47.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00097307
ASINEX-ZINC00241456