MMsINC Database Search


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MMsINC code: MMs01405398

Type: Tautomer
Formula: C₁₀H₁₂ClN

SMILES:

Clc1ccc(cc1)C(N)C1CC1

InChI:

InChI=1/C10H12ClN/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7,10H,1-2,12H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2169 kcal/mol

Physical Properties
Molecular Weight: 181.666 g/mol	logS: -2.4128	SlogP: 2.8453	Reactive groups: 0

Topological Properties
Globularity: 0.146827	Sterimol/B1: 2.55669	Sterimol/B2: 2.71658	Sterimol/B3: 3.64286
Sterimol/B4: 4.71954	Sterimol/L: 12.2703

Surface and Volume Properties
Accessible surface: 386.366	Positive charged surface: 211.433	Negative charged surface: 174.933	Volume: 181.375
Hydrophobic surface: 300.15	Hydrophilic surface: 86.216

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

search links for this molecule:

Parent related molecule:

MMs01405397
ENAMINE-ZINC03378492