MMsINC Database Search


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MMsINC code: MMs00604521

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1ccccc1NC(=O)c1c(noc1C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2629 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -5.44408	SlogP: 4.55572	Reactive groups: 0

Topological Properties
Globularity: 0.0894919	Sterimol/B1: 2.41665	Sterimol/B2: 3.18878	Sterimol/B3: 4.72219
Sterimol/B4: 9.2672	Sterimol/L: 14.0063

Surface and Volume Properties
Accessible surface: 528.449	Positive charged surface: 236.666	Negative charged surface: 291.783	Volume: 286.25
Hydrophobic surface: 473.85	Hydrophilic surface: 54.599

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.