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CHEMBLOCK-ZINC00108748

 MMsINC code: MMs00498930
Type: Tautomer
Formula: C15H16N4
SMILES:   n1c2n(N=C(C)C(=N2)C)cc1-c1ccc(cc1)CC
InChI:   InChI=1/C15H16N4/c1-4-12-5-7-13(8-6-12)14-9-19-15(17-14)16-10(2)11(3)18-19/h5-9H,4H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.321 g/mol  logS: -5.02641  SlogP: 3.44247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177024  Sterimol/B1: 2.02456  Sterimol/B2: 3.43882  Sterimol/B3: 3.85905
  Sterimol/B4: 4.02412  Sterimol/L: 16.8461 
 
 Surface and Volume Properties
  Accessible surface: 505.451  Positive charged surface: 306.887  Negative charged surface: 198.564  Volume: 255.125
  Hydrophobic surface: 387.45  Hydrophilic surface: 118.001
 
 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:


MMs00498929
CHEMBLOCK-ZINC00108748