MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01771657

Type: Tautomer
Formula: C₁₂H₁₄N₂

SMILES:

[nH]1c2c(CCN(C2)C)c2c1cccc2

InChI:

InChI=1/C12H14N2/c1-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14/h2-5,13H,6-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8015 kcal/mol

Physical Properties
Molecular Weight: 186.258 g/mol	logS: -1.88302	SlogP: 2.42217	Reactive groups: 0

Topological Properties
Globularity: 0.0314814	Sterimol/B1: 2.26281	Sterimol/B2: 3.21181	Sterimol/B3: 3.65106
Sterimol/B4: 4.24253	Sterimol/L: 12.7762

Surface and Volume Properties
Accessible surface: 393.294	Positive charged surface: 293.234	Negative charged surface: 95.1999	Volume: 194.5
Hydrophobic surface: 354.358	Hydrophilic surface: 38.936

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:

MMs01771656
IBS-ZINC01649427