MMsINC Database Search


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MMsINC code: MMs00048895

Type: Neutral
Formula: C₁₅H₁₀ClNO

SMILES:

ClC1=CC(=O)N(c2c1cccc2)c1ccccc1

InChI:

InChI=1/C15H10ClNO/c16-13-10-15(18)17(11-6-2-1-3-7-11)14-9-5-4-8-12(13)14/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5894 kcal/mol

Physical Properties
Molecular Weight: 255.704 g/mol	logS: -4.76389	SlogP: 3.9446	Reactive groups: 0

Topological Properties
Globularity: 0.116571	Sterimol/B1: 3.62249	Sterimol/B2: 3.62371	Sterimol/B3: 4.59495
Sterimol/B4: 5.49741	Sterimol/L: 12.8651

Surface and Volume Properties
Accessible surface: 445.812	Positive charged surface: 208.5	Negative charged surface: 237.312	Volume: 236.5
Hydrophobic surface: 409.211	Hydrophilic surface: 36.601

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.