MMsINC Database Search


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MMsINC code: MMs02677135

Type: Neutral
Formula: C₁₁H₆ClNO

SMILES:

Clc1ccc(cc1)-c1oc(cc1)C#N

InChI:

InChI=1/C11H6ClNO/c12-9-3-1-8(2-4-9)11-6-5-10(7-13)14-11/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9651 kcal/mol

Physical Properties
Molecular Weight: 203.628 g/mol	logS: -4.61685	SlogP: 3.47168	Reactive groups: 0

Topological Properties
Globularity: 2.15934e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09971	Sterimol/B3: 2.57033
Sterimol/B4: 5.04197	Sterimol/L: 14.2378

Surface and Volume Properties
Accessible surface: 397.589	Positive charged surface: 166.815	Negative charged surface: 230.774	Volume: 185.75
Hydrophobic surface: 305.171	Hydrophilic surface: 92.418

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.