MMsINC Database Search


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MMsINC code: MMs02230500

Type: Neutral
Formula: C₁₃H₁₀ClN

SMILES:

ClN=C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C13H10ClN/c14-15-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5785 kcal/mol

Physical Properties
Molecular Weight: 215.683 g/mol	logS: -4.42966	SlogP: 3.6778	Reactive groups: 0

Topological Properties
Globularity: 0.0523064	Sterimol/B1: 2.43794	Sterimol/B2: 3.13506	Sterimol/B3: 3.18056
Sterimol/B4: 6.20644	Sterimol/L: 12.1931

Surface and Volume Properties
Accessible surface: 414.09	Positive charged surface: 251.43	Negative charged surface: 162.66	Volume: 208.125
Hydrophobic surface: 398.838	Hydrophilic surface: 15.252

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