MMsINC Database Search


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MMsINC code: MMs03217222

Type: Neutral
Formula: C₁₄H₁₂ClN

SMILES:

Clc1cc(ccc1)\C=C\c1ccc(N)cc1

InChI:

InChI=1/C14H12ClN/c15-13-3-1-2-12(10-13)5-4-11-6-8-14(16)9-7-11/h1-10H,16H2/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.207 kcal/mol

Physical Properties
Molecular Weight: 229.71 g/mol	logS: -4.71423	SlogP: 4.0926	Reactive groups: 0

Topological Properties
Globularity: 3.41448e-07	Sterimol/B1: 2.09844	Sterimol/B2: 2.10099	Sterimol/B3: 2.69975
Sterimol/B4: 6.03153	Sterimol/L: 15.1112

Surface and Volume Properties
Accessible surface: 456.5	Positive charged surface: 215.399	Negative charged surface: 241.101	Volume: 227.125
Hydrophobic surface: 395.262	Hydrophilic surface: 61.238

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.