MMsINC Database Search


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MMsINC code: MMs00025418

Type: Neutral
Formula: C₈H₁₀ClN

SMILES:

Clc1cc(C)c(N)c(c1)C

InChI:

InChI=1/C8H10ClN/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0093 kcal/mol

Physical Properties
Molecular Weight: 155.628 g/mol	logS: -2.16099	SlogP: 2.53904	Reactive groups: 0

Topological Properties
Globularity: 0.0408933	Sterimol/B1: 2.51234	Sterimol/B2: 2.51245	Sterimol/B3: 3.28655
Sterimol/B4: 6.60374	Sterimol/L: 9.50374

Surface and Volume Properties
Accessible surface: 337.72	Positive charged surface: 176.502	Negative charged surface: 161.218	Volume: 152
Hydrophobic surface: 296.027	Hydrophilic surface: 41.693

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

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Ions/Tautomers related molecules: no related molecules available.