MMsINC Database Search


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MMsINC code: MMs01741366

Type: Neutral
Formula: C₁₁H₇ClN₂

SMILES:

Clc1cc2n3c(nc2cc1)C=CC=C3

InChI:

InChI=1/C11H7ClN2/c12-8-4-5-9-10(7-8)14-6-2-1-3-11(14)13-9/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5082 kcal/mol

Physical Properties
Molecular Weight: 202.644 g/mol	logS: -3.16549	SlogP: 3.1872	Reactive groups: 0

Topological Properties
Globularity: 9.77533e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09847	Sterimol/B3: 3.69314
Sterimol/B4: 4.42839	Sterimol/L: 12.2037

Surface and Volume Properties
Accessible surface: 379.407	Positive charged surface: 156.981	Negative charged surface: 222.426	Volume: 182.75
Hydrophobic surface: 351.234	Hydrophilic surface: 28.173

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.