MMsINC Database Search


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MMsINC code: MMs00442356

Type: Tautomer
Formula: C₁₂H₁₁ClN₂

SMILES:

Clc1ccc(cc1)C(N)c1cccnc1

InChI:

InChI=1/C12H11ClN2/c13-11-5-3-9(4-6-11)12(14)10-2-1-7-15-8-10/h1-8,12H,14H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3322 kcal/mol

Physical Properties
Molecular Weight: 218.687 g/mol	logS: -2.29385	SlogP: 2.8786	Reactive groups: 0

Topological Properties
Globularity: 0.227447	Sterimol/B1: 2.73247	Sterimol/B2: 3.42804	Sterimol/B3: 4.17164
Sterimol/B4: 4.89943	Sterimol/L: 12.741

Surface and Volume Properties
Accessible surface: 416.84	Positive charged surface: 223.332	Negative charged surface: 193.508	Volume: 208.5
Hydrophobic surface: 350.476	Hydrophilic surface: 66.364

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00442355
ASINEX-ZINC06677969