MMsINC Database Search


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MMsINC code: MMs00850468

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂O₂

SMILES:

Clc1ccc(cc1)-c1onc(c1)C(=O)NCc1ccc(Cl)cc1

InChI:

InChI=1/C17H12Cl2N2O2/c18-13-5-1-11(2-6-13)10-20-17(22)15-9-16(23-21-15)12-3-7-14(19)8-4-12/h1-9H,10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2473 kcal/mol

Physical Properties
Molecular Weight: 347.201 g/mol	logS: -5.96194	SlogP: 4.8448	Reactive groups: 0

Topological Properties
Globularity: 0.0315218	Sterimol/B1: 2.41997	Sterimol/B2: 4.11044	Sterimol/B3: 4.35984
Sterimol/B4: 4.81812	Sterimol/L: 20.6012

Surface and Volume Properties
Accessible surface: 587.491	Positive charged surface: 242.261	Negative charged surface: 345.23	Volume: 300
Hydrophobic surface: 501.244	Hydrophilic surface: 86.247

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.