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CHEMBRIDGE-ZINC00493903

 MMsINC code: MMs00630236
Type: Neutral
Formula: C14H14N4
SMILES:   n1ccc(cc1NCn1c2c(nc1)cccc2)C
InChI:   InChI=1/C14H14N4/c1-11-6-7-15-14(8-11)17-10-18-9-16-12-4-2-3-5-13(12)18/h2-9H,10H2,1H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.294 g/mol  logS: -2.52193  SlogP: 3.07572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090902  Sterimol/B1: 2.38413  Sterimol/B2: 4.06187  Sterimol/B3: 4.64483
  Sterimol/B4: 5.35563  Sterimol/L: 14.5104 
 
 Surface and Volume Properties
  Accessible surface: 481.722  Positive charged surface: 317.646  Negative charged surface: 164.076  Volume: 241
  Hydrophobic surface: 406.853  Hydrophilic surface: 74.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00630237
CHEMBRIDGE-ZINC00493903