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IBS-ZINC00196153

 MMsINC code: MMs01732082
Type: Tautomer
Formula: C14H12N4
SMILES:   n1c2c(n(\N=C\c3cccnc3)c1C)cccc2
InChI:   InChI=1/C14H12N4/c1-11-17-13-6-2-3-7-14(13)18(11)16-10-12-5-4-8-15-9-12/h2-10H,1H3/b16-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.278 g/mol  logS: -2.43988  SlogP: 2.62192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681031  Sterimol/B1: 2.29454  Sterimol/B2: 3.44173  Sterimol/B3: 3.7252
  Sterimol/B4: 8.02003  Sterimol/L: 14.5845 
 
 Surface and Volume Properties
  Accessible surface: 475.771  Positive charged surface: 299.624  Negative charged surface: 176.147  Volume: 236
  Hydrophobic surface: 424.764  Hydrophilic surface: 51.007
 
 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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Parent related molecule:


MMs01732081
IBS-ZINC00196153