MMsINC Database Search


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MMsINC code: MMs02450459

Type: Neutral
Formula: C₉H₆Cl₂N₂

SMILES:

Clc1c(Cl)c2c(nc1N)cccc2

InChI:

InChI=1/C9H6Cl2N2/c10-7-5-3-1-2-4-6(5)13-9(12)8(7)11/h1-4H,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5575 kcal/mol

Physical Properties
Molecular Weight: 213.067 g/mol	logS: -3.47414	SlogP: 3.1238	Reactive groups: 0

Topological Properties
Globularity: 1.18796e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09859	Sterimol/B3: 4.49084
Sterimol/B4: 4.91504	Sterimol/L: 10.6969

Surface and Volume Properties
Accessible surface: 362.493	Positive charged surface: 152.749	Negative charged surface: 204.209	Volume: 175.5
Hydrophobic surface: 276.991	Hydrophilic surface: 85.502

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02450460
NCID-ZINC05249284