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NCID-ZINC01727424

MMsINC code: MMs02350998

Type: Tautomer
Formula: C₇H₃Cl₃N₂

SMILES:

Clc1cc2nc(Cl)[nH]c2cc1Cl

InChI:

InChI=1/C7H3Cl3N2/c8-3-1-5-6(2-4(3)9)12-7(10)11-5/h1-2H,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5076 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 221.474 g/mol	logS: -4.60919	SlogP: 3.5231	Reactive groups: 0

Topological Properties
Globularity: 2.57038e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09852	Sterimol/B3: 2.5598
Sterimol/B4: 5.33401	Sterimol/L: 11.908

Surface and Volume Properties
Accessible surface: 361.014	Positive charged surface: 98.2125	Negative charged surface: 262.802	Volume: 164.625
Hydrophobic surface: 296.534	Hydrophilic surface: 64.48

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs02350997
NCID-ZINC01727424