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APOLLO-ZINC00128936

MMsINC code: MMs00043273

Type: Tautomer
Formula: C₈H₆Cl₂N₂

SMILES:

Clc1cc2nc([nH]c2cc1Cl)C

InChI:

InChI=1/C8H6Cl2N2/c1-4-11-7-2-5(9)6(10)3-8(7)12-4/h2-3H,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3489 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 201.056 g/mol	logS: -3.26545	SlogP: 3.17812	Reactive groups: 0

Topological Properties
Globularity: 0.0135595	Sterimol/B1: 2.09853	Sterimol/B2: 2.51206	Sterimol/B3: 3.79055
Sterimol/B4: 4.12597	Sterimol/L: 11.5241

Surface and Volume Properties
Accessible surface: 369.072	Positive charged surface: 155.582	Negative charged surface: 213.49	Volume: 164.875
Hydrophobic surface: 320.256	Hydrophilic surface: 48.816

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:

MMs00043272
APOLLO-ZINC00128936