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PUBCHEM-ZINC05387405

 MMsINC code: MMs03255312
Type: Neutral
Formula: C10H10N4
SMILES:   n1ccn(C)c1C#Cc1nccn1C
InChI:   InChI=1/C10H10N4/c1-13-7-5-11-9(13)3-4-10-12-6-8-14(10)2/h5-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.218 g/mol  logS: -0.71468  SlogP: 1.27181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126205  Sterimol/B1: 2.09984  Sterimol/B2: 2.10613  Sterimol/B3: 2.51362
  Sterimol/B4: 5.38323  Sterimol/L: 12.9783 
 
 Surface and Volume Properties
  Accessible surface: 406.694  Positive charged surface: 298.26  Negative charged surface: 108.434  Volume: 186.875
  Hydrophobic surface: 309.411  Hydrophilic surface: 97.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.