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NCID-ZINC01578033

MMsINC code: MMs02236181

Type: Neutral
Formula: C₉H₇ClN₂

SMILES:

Clc1c2c(cccc2)c(nc1)N

InChI:

InChI=1/C9H7ClN2/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-5H,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8846 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 178.622 g/mol	logS: -2.77105	SlogP: 2.4704	Reactive groups: 0

Topological Properties
Globularity: 1.91049e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09892	Sterimol/B3: 3.98895
Sterimol/B4: 5.67589	Sterimol/L: 9.53529

Surface and Volume Properties
Accessible surface: 340.123	Positive charged surface: 173.531	Negative charged surface: 155.521	Volume: 160.875
Hydrophobic surface: 259.286	Hydrophilic surface: 80.837

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

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Ions/Tautomers related molecules

MMs02236182
NCID-ZINC01578033