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PUBCHEM-ZINC01437949

 MMsINC code: MMs02805678
Type: Neutral
Formula: C11H16N2
SMILES:   NC(=N)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C11H16N2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H3,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.263 g/mol  logS: -3.85734  SlogP: 2.26817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901653  Sterimol/B1: 2.37521  Sterimol/B2: 3.10053  Sterimol/B3: 4.24639
  Sterimol/B4: 4.87402  Sterimol/L: 11.8808 
 
 Surface and Volume Properties
  Accessible surface: 387.756  Positive charged surface: 243.864  Negative charged surface: 143.892  Volume: 193.375
  Hydrophobic surface: 223.374  Hydrophilic surface: 164.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs02805679
PUBCHEM-ZINC01437949