MMsINC Database Search


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MMsINC code: MMs00163159

Type: Tautomer
Formula: C₁₃H₁₃ClN₂

SMILES:

Clc1cc(ccc1)CNCc1cccnc1

InChI:

InChI=1/C13H13ClN2/c14-13-5-1-3-11(7-13)8-16-10-12-4-2-6-15-9-12/h1-7,9,16H,8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3443 kcal/mol

Physical Properties
Molecular Weight: 232.714 g/mol	logS: -2.36943	SlogP: 3.5576	Reactive groups: 0

Topological Properties
Globularity: 0.109612	Sterimol/B1: 2.49826	Sterimol/B2: 2.73195	Sterimol/B3: 4.53153
Sterimol/B4: 5.96901	Sterimol/L: 14.0041

Surface and Volume Properties
Accessible surface: 471.746	Positive charged surface: 278.902	Negative charged surface: 192.844	Volume: 229.375
Hydrophobic surface: 430.323	Hydrophilic surface: 41.423

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00163158
ASINEX-ZINC00784585