MMsINC Database Search


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MMsINC code: MMs02093312

Type: Neutral
Formula: C₁₅H₉Cl₂N

SMILES:

Clc1nc2c(cc1-c1ccc(Cl)cc1)cccc2

InChI:

InChI=1/C15H9Cl2N/c16-12-7-5-10(6-8-12)13-9-11-3-1-2-4-14(11)18-15(13)17/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1298 kcal/mol

Physical Properties
Molecular Weight: 274.15 g/mol	logS: -6.17964	SlogP: 5.2086	Reactive groups: 0

Topological Properties
Globularity: 0.0351226	Sterimol/B1: 2.45283	Sterimol/B2: 2.77828	Sterimol/B3: 3.24556
Sterimol/B4: 6.01441	Sterimol/L: 15.4579

Surface and Volume Properties
Accessible surface: 469.564	Positive charged surface: 178.477	Negative charged surface: 281.117	Volume: 242.25
Hydrophobic surface: 443.735	Hydrophilic surface: 25.829

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.