MMsINC Database Search


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MMsINC code: MMs01306263

Type: Tautomer
Formula: C₁₂H₁₆N₂

SMILES:

N=1CCCC=1Nc1ccc(cc1C)C

InChI:

InChI=1/C12H16N2/c1-9-5-6-11(10(2)8-9)14-12-4-3-7-13-12/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3438 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -2.54866	SlogP: 2.90764	Reactive groups: 0

Topological Properties
Globularity: 0.0319552	Sterimol/B1: 2.66972	Sterimol/B2: 2.80495	Sterimol/B3: 2.8692
Sterimol/B4: 6.12429	Sterimol/L: 13.152

Surface and Volume Properties
Accessible surface: 425.612	Positive charged surface: 301.479	Negative charged surface: 124.134	Volume: 204.375
Hydrophobic surface: 404.003	Hydrophilic surface: 21.609

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01306262
ENAMINE-ZINC03206800