MMsINC Database Search


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MMsINC code: MMs01935516

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂

SMILES:

Clc1cc(NC(=O)c2[nH]c3cc(OC)ccc3c2)ccc1

InChI:

InChI=1/C16H13ClN2O2/c1-21-13-6-5-10-7-15(19-14(10)9-13)16(20)18-12-4-2-3-11(17)8-12/h2-9,19H,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3062 kcal/mol

Physical Properties
Molecular Weight: 300.745 g/mol	logS: -4.58236	SlogP: 4.0822	Reactive groups: 0

Topological Properties
Globularity: 0.0118236	Sterimol/B1: 2.7631	Sterimol/B2: 2.96392	Sterimol/B3: 3.12557
Sterimol/B4: 5.10327	Sterimol/L: 18.0395

Surface and Volume Properties
Accessible surface: 538.102	Positive charged surface: 280.684	Negative charged surface: 251.741	Volume: 272.75
Hydrophobic surface: 461.657	Hydrophilic surface: 76.445

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.