MMsINC Database Search


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MMsINC code: MMs00137040

Type: Neutral
Formula: C₁₈H₁₄ClN₃O₂

SMILES:

Clc1ccc(N2C(=O)C(NC2=O)Cc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C18H14ClN3O2/c19-12-5-7-13(8-6-12)22-17(23)16(21-18(22)24)9-11-10-20-15-4-2-1-3-14(11)15/h1-8,10,16,20H,9H2,(H,21,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9781 kcal/mol

Physical Properties
Molecular Weight: 339.782 g/mol	logS: -4.71191	SlogP: 3.48877	Reactive groups: 0

Topological Properties
Globularity: 0.0316027	Sterimol/B1: 2.17432	Sterimol/B2: 2.50428	Sterimol/B3: 3.89278
Sterimol/B4: 5.98877	Sterimol/L: 18.4573

Surface and Volume Properties
Accessible surface: 553.707	Positive charged surface: 269.504	Negative charged surface: 280.05	Volume: 301.625
Hydrophobic surface: 423.339	Hydrophilic surface: 130.368

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.