MMsINC Database Search


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MMsINC code: MMs00593134

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1nn(cc1C(OC)=O)-c1ccccc1

InChI:

InChI=1/C17H13ClN2O2/c1-22-17(21)15-11-20(14-5-3-2-4-6-14)19-16(15)12-7-9-13(18)10-8-12/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9333 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -5.04999	SlogP: 3.9793	Reactive groups: 0

Topological Properties
Globularity: 0.020822	Sterimol/B1: 2.4262	Sterimol/B2: 2.48797	Sterimol/B3: 3.05981
Sterimol/B4: 9.7838	Sterimol/L: 16.1611

Surface and Volume Properties
Accessible surface: 553.019	Positive charged surface: 284.619	Negative charged surface: 268.4	Volume: 287.375
Hydrophobic surface: 495.586	Hydrophilic surface: 57.433

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.