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NCID-ZINC05495702

 MMsINC code: MMs02467163
Type: Tautomer
Formula: C8H12N2
SMILES:   N#CC1N(CC=C(C1)C)C
InChI:   InChI=1/C8H12N2/c1-7-3-4-10(2)8(5-7)6-9/h3,8H,4-5H2,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.198 g/mol  logS: -0.73278  SlogP: 1.16038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893658  Sterimol/B1: 2.51146  Sterimol/B2: 2.9941  Sterimol/B3: 3.93952
  Sterimol/B4: 4.72098  Sterimol/L: 9.66097 
 
 Surface and Volume Properties
  Accessible surface: 334.341  Positive charged surface: 238.528  Negative charged surface: 95.8127  Volume: 151
  Hydrophobic surface: 239.788  Hydrophilic surface: 94.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02467162
NCID-ZINC05495702