MMsINC Database Search


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MMsINC code: MMs02182922

Type: Neutral
Formula: C₁₁H₁₀ClNO

SMILES:

ClCc1c2c(nc(cc2)C)c(O)cc1

InChI:

InChI=1/C11H10ClNO/c1-7-2-4-9-8(6-12)3-5-10(14)11(9)13-7/h2-5,14H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1907 kcal/mol

Physical Properties
Molecular Weight: 207.66 g/mol	logS: -2.6637	SlogP: 3.25402	Reactive groups: 1

Topological Properties
Globularity: 0.0384692	Sterimol/B1: 2.50744	Sterimol/B2: 3.70127	Sterimol/B3: 4.27296
Sterimol/B4: 5.08332	Sterimol/L: 10.8744

Surface and Volume Properties
Accessible surface: 397.893	Positive charged surface: 213.839	Negative charged surface: 179.299	Volume: 191
Hydrophobic surface: 258.954	Hydrophilic surface: 138.939

Pharmacophoric Properties
Hydrogen bond donors: 1	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.