MMsINC Database Search


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MMsINC code: MMs01084292

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂O₂

SMILES:

Clc1cc(NC(=O)CCl)ccc1Oc1c2ncccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.028 kcal/mol

Physical Properties
Molecular Weight: 347.201 g/mol	logS: -5.45779	SlogP: 4.8578	Reactive groups: 1

Topological Properties
Globularity: 0.157561	Sterimol/B1: 2.53264	Sterimol/B2: 3.96637	Sterimol/B3: 6.94805
Sterimol/B4: 7.0812	Sterimol/L: 14.9405

Surface and Volume Properties
Accessible surface: 565.268	Positive charged surface: 280.118	Negative charged surface: 280.572	Volume: 299.75
Hydrophobic surface: 439.064	Hydrophilic surface: 126.204

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.