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ENAMINE-ZINC01697891

MMsINC code: MMs01243453

Type: Tautomer
Formula: C₈H₁₀ClN

SMILES:

Clc1ccccc1C(N)C

InChI:

InChI=1/C8H10ClN/c1-6(10)7-4-2-3-5-8(7)9/h2-6H,10H2,1H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6456 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 155.628 g/mol	logS: -2.1113	SlogP: 2.4552	Reactive groups: 0

Topological Properties
Globularity: 0.133507	Sterimol/B1: 2.34055	Sterimol/B2: 3.77531	Sterimol/B3: 4.00808
Sterimol/B4: 4.35143	Sterimol/L: 9.99092

Surface and Volume Properties
Accessible surface: 336.312	Positive charged surface: 184.38	Negative charged surface: 151.932	Volume: 154
Hydrophobic surface: 261.882	Hydrophilic surface: 74.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01243452
ENAMINE-ZINC01697891