MMsINC Database Search


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MMsINC code: MMs02114058

Type: Neutral
Formula: C₁₁H₉ClN₂

SMILES:

Clc1ccc(cc1)\C=C\c1n[nH]cc1

InChI:

InChI=1/C11H9ClN2/c12-10-4-1-9(2-5-10)3-6-11-7-8-13-14-11/h1-8H,(H,13,14)/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4889 kcal/mol

Physical Properties
Molecular Weight: 204.66 g/mol	logS: -2.95541	SlogP: 3.2335	Reactive groups: 0

Topological Properties
Globularity: 1.62834e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09949	Sterimol/B3: 2.51325
Sterimol/B4: 5.15771	Sterimol/L: 14.9229

Surface and Volume Properties
Accessible surface: 412.186	Positive charged surface: 183.968	Negative charged surface: 228.218	Volume: 194.5
Hydrophobic surface: 321.298	Hydrophilic surface: 90.888

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