MMsINC Database Search


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MMsINC code: MMs00757080

Type: Neutral
Formula: C₁₉H₁₄ClN₃O₂

SMILES:

Clc1ccc(NC(=O)c2ccccc2NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C19H14ClN3O2/c20-14-7-9-15(10-8-14)22-19(25)16-5-1-2-6-17(16)23-18(24)13-4-3-11-21-12-13/h1-12H,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.653 kcal/mol

Physical Properties
Molecular Weight: 351.793 g/mol	logS: -4.80101	SlogP: 4.2396	Reactive groups: 0

Topological Properties
Globularity: 0.0187917	Sterimol/B1: 2.44321	Sterimol/B2: 2.54897	Sterimol/B3: 2.85787
Sterimol/B4: 10.5073	Sterimol/L: 15.6797

Surface and Volume Properties
Accessible surface: 581.991	Positive charged surface: 308.987	Negative charged surface: 273.004	Volume: 316.25
Hydrophobic surface: 508.536	Hydrophilic surface: 73.455

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.