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MAYBRIDGE-ZINC00164652

 MMsINC code: MMs02144814
Type: Tautomer
Formula: C11H14N4
SMILES:   N(C(NC#N)=N)c1ccc(cc1)C(C)C
InChI:   InChI=1/C11H14N4/c1-8(2)9-3-5-10(6-4-9)15-11(13)14-7-12/h3-6,8H,1-2H3,(H3,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.261 g/mol  logS: -3.56664  SlogP: 2.22735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073581  Sterimol/B1: 2.47369  Sterimol/B2: 2.79288  Sterimol/B3: 4.41789
  Sterimol/B4: 5.17843  Sterimol/L: 14.4609 
 
 Surface and Volume Properties
  Accessible surface: 435.436  Positive charged surface: 272.258  Negative charged surface: 163.177  Volume: 208.5
  Hydrophobic surface: 219.096  Hydrophilic surface: 216.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs02144813
MAYBRIDGE-ZINC00164652