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MMsINC code: MMs01262282

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1CNC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H14Cl2N2O/c18-13-6-5-11(15(19)8-13)9-21-17(22)7-12-10-20-16-4-2-1-3-14(12)16/h1-6,8,10,20H,7,9H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6828 kcal/mol

Physical Properties
Molecular Weight: 333.218 g/mol	logS: -5.11886	SlogP: 4.59997	Reactive groups: 0

Topological Properties
Globularity: 0.0337054	Sterimol/B1: 2.55202	Sterimol/B2: 2.96252	Sterimol/B3: 3.5851
Sterimol/B4: 6.81667	Sterimol/L: 17.8646

Surface and Volume Properties
Accessible surface: 568.54	Positive charged surface: 267.828	Negative charged surface: 297.102	Volume: 299.875
Hydrophobic surface: 481.554	Hydrophilic surface: 86.986

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.