MMsINC Database Search


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MMsINC code: MMs02023502

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1cc(NC(=O)C(=O)c2c3c([nH]c2C)cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.609 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -5.0238	SlogP: 3.95112	Reactive groups: 0

Topological Properties
Globularity: 0.086365	Sterimol/B1: 2.20422	Sterimol/B2: 3.95225	Sterimol/B3: 4.6073
Sterimol/B4: 8.09479	Sterimol/L: 15.0982

Surface and Volume Properties
Accessible surface: 544.953	Positive charged surface: 254.201	Negative charged surface: 286.446	Volume: 284.75
Hydrophobic surface: 453.34	Hydrophilic surface: 91.613

Pharmacophoric Properties
Hydrogen bond donors: 2	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.