MMsINC Database Search


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MMsINC code: MMs02128336

Type: Neutral
Formula: C₁₄H₉ClN₂O

SMILES:

Clc1ccc(cc1)-c1noc(c1)-c1ncccc1

InChI:

InChI=1/C14H9ClN2O/c15-11-6-4-10(5-7-11)13-9-14(18-17-13)12-3-1-2-8-16-12/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1626 kcal/mol

Physical Properties
Molecular Weight: 256.692 g/mol	logS: -4.26654	SlogP: 4.057	Reactive groups: 0

Topological Properties
Globularity: 3.43782e-07	Sterimol/B1: 2.09881	Sterimol/B2: 2.10066	Sterimol/B3: 3.03942
Sterimol/B4: 4.8141	Sterimol/L: 16.5829

Surface and Volume Properties
Accessible surface: 472.832	Positive charged surface: 222.054	Negative charged surface: 250.778	Volume: 232
Hydrophobic surface: 428.286	Hydrophilic surface: 44.546

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.