MMsINC Database Search


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MMsINC code: MMs00279870

Type: Tautomer
Formula: C₁₃H₁₆N₂

SMILES:

n1(cccc1CNCc1ccccc1)C

InChI:

InChI=1/C13H16N2/c1-15-9-5-8-13(15)11-14-10-12-6-3-2-4-7-12/h2-9,14H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1593 kcal/mol

Physical Properties
Molecular Weight: 200.285 g/mol	logS: -1.38343	SlogP: 3.2069	Reactive groups: 0

Topological Properties
Globularity: 0.107056	Sterimol/B1: 2.09304	Sterimol/B2: 3.18986	Sterimol/B3: 3.46102
Sterimol/B4: 6.10118	Sterimol/L: 13.348

Surface and Volume Properties
Accessible surface: 455.53	Positive charged surface: 300.814	Negative charged surface: 154.716	Volume: 221.25
Hydrophobic surface: 407.188	Hydrophilic surface: 48.342

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:

MMs00279869
ASINEX-ZINC02868930