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CHEMBLOCK-ZINC00033288

 MMsINC code: MMs00486160
Type: Neutral
Formula: C11H14N4
SMILES:   n1n(nnc1-c1ccccc1)C(C)(C)C
InChI:   InChI=1/C11H14N4/c1-11(2,3)15-13-10(12-14-15)9-7-5-4-6-8-9/h4-8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.261 g/mol  logS: -2.89676  SlogP: 2.4066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631455  Sterimol/B1: 2.37557  Sterimol/B2: 3.02128  Sterimol/B3: 4.69477
  Sterimol/B4: 4.87366  Sterimol/L: 13.6259 
 
 Surface and Volume Properties
  Accessible surface: 430.191  Positive charged surface: 249.6  Negative charged surface: 180.591  Volume: 204.25
  Hydrophobic surface: 326.879  Hydrophilic surface: 103.312
 
 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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Ions/Tautomers related molecules: no related molecules available.