MMsINC Database Search


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MMsINC code: MMs02306265

Type: Neutral
Formula: C₁₄H₁₁ClN₂O

SMILES:

Clc1ccc(nc1)C(O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H11ClN2O/c15-9-5-6-13(16-7-9)14(18)11-8-17-12-4-2-1-3-10(11)12/h1-8,14,17-18H/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1019 kcal/mol

Physical Properties
Molecular Weight: 258.708 g/mol	logS: -2.84277	SlogP: 3.3935	Reactive groups: 0

Topological Properties
Globularity: 0.12347	Sterimol/B1: 2.91619	Sterimol/B2: 2.95188	Sterimol/B3: 4.42395
Sterimol/B4: 6.09289	Sterimol/L: 13.0734

Surface and Volume Properties
Accessible surface: 459.511	Positive charged surface: 233.073	Negative charged surface: 222.816	Volume: 236.875
Hydrophobic surface: 375.384	Hydrophilic surface: 84.127

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.