MMsINC Database Search


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MMsINC code: MMs00340390

Type: Tautomer
Formula: C₁₂H₁₁ClN₂

SMILES:

Clc1ccc(cc1)C(N)c1ccncc1

InChI:

InChI=1/C12H11ClN2/c13-11-3-1-9(2-4-11)12(14)10-5-7-15-8-6-10/h1-8,12H,14H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3458 kcal/mol

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

Topological Properties
Globularity: 0.236317	Sterimol/B1: 2.44667	Sterimol/B2: 3.71096	Sterimol/B3: 4.24868
Sterimol/B4: 4.75164	Sterimol/L: 12.3309

Surface and Volume Properties
Accessible surface: 416.548	Positive charged surface: 236.079	Negative charged surface: 180.47	Volume: 207.625
Hydrophobic surface: 348.467	Hydrophilic surface: 68.081

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

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Parent related molecule:

MMs00340389
ASINEX-ZINC04478360