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MMsINC code: MMs03105574

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1n(nc(C)c1C(O)=O)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4912 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -4.95105	SlogP: 4.19932	Reactive groups: 0

Topological Properties
Globularity: 0.0882868	Sterimol/B1: 2.47224	Sterimol/B2: 3.03838	Sterimol/B3: 3.18358
Sterimol/B4: 10.2136	Sterimol/L: 12.5827

Surface and Volume Properties
Accessible surface: 522.58	Positive charged surface: 244.112	Negative charged surface: 278.469	Volume: 284.625
Hydrophobic surface: 427.33	Hydrophilic surface: 95.25

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03105575
PUBCHEM-ZINC04237728