MMsINC Database Search


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MMsINC code: MMs00613375

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂O₂

SMILES:

Clc1c(NC(=O)c2c(noc2C)-c2ccccc2)cccc1Cl

InChI:

InChI=1/C17H12Cl2N2O2/c1-10-14(16(21-23-10)11-6-3-2-4-7-11)17(22)20-13-9-5-8-12(18)15(13)19/h2-9H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4086 kcal/mol

Physical Properties
Molecular Weight: 347.201 g/mol	logS: -6.17837	SlogP: 5.20912	Reactive groups: 0

Topological Properties
Globularity: 0.0911473	Sterimol/B1: 2.41717	Sterimol/B2: 3.22814	Sterimol/B3: 4.68901
Sterimol/B4: 9.26809	Sterimol/L: 15.0718

Surface and Volume Properties
Accessible surface: 549.602	Positive charged surface: 220.942	Negative charged surface: 328.66	Volume: 299.125
Hydrophobic surface: 495.002	Hydrophilic surface: 54.6

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.