MMsINC Database Search


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MMsINC code: MMs00076993

Type: Neutral
Formula: C₇H₅ClN₄

SMILES:

Clc1ccc(-n2nnnc2)cc1

InChI:

InChI=1/C7H5ClN4/c8-6-1-3-7(4-2-6)12-5-9-10-11-12/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7601 kcal/mol

Physical Properties
Molecular Weight: 180.598 g/mol	logS: -1.78762	SlogP: 1.3157	Reactive groups: 0

Topological Properties
Globularity: 4.3509e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09932	Sterimol/B3: 2.45675
Sterimol/B4: 4.94945	Sterimol/L: 11.8325

Surface and Volume Properties
Accessible surface: 338.734	Positive charged surface: 113.19	Negative charged surface: 192.194	Volume: 151.625
Hydrophobic surface: 289.34	Hydrophilic surface: 49.394

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.