MMsINC Database Search


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MMsINC code: MMs02886407

Type: Neutral
Formula: C₈H₅Cl₂NO

SMILES:

Clc1cc(Cl)ccc1CN=C=O

InChI:

InChI=1/C8H5Cl2NO/c9-7-2-1-6(4-11-5-12)8(10)3-7/h1-3H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3234 kcal/mol

Physical Properties
Molecular Weight: 202.04 g/mol	logS: -2.72781	SlogP: 3.0956	Reactive groups: 1

Topological Properties
Globularity: 0.0516594	Sterimol/B1: 2.66126	Sterimol/B2: 2.90634	Sterimol/B3: 2.91179
Sterimol/B4: 5.15817	Sterimol/L: 12.192

Surface and Volume Properties
Accessible surface: 357.776	Positive charged surface: 138.118	Negative charged surface: 219.658	Volume: 165.375
Hydrophobic surface: 261.054	Hydrophilic surface: 96.722

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.