MMsINC Database Search


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MMsINC code: MMs01077242

Type: Neutral
Formula: C₁₉H₁₄ClN₃O₂

SMILES:

Clc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccnc1

InChI:

InChI=1/C19H14ClN3O2/c20-16-9-3-1-7-14(16)18(24)23-17-10-4-2-8-15(17)19(25)22-13-6-5-11-21-12-13/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)=121.856 kcal/mol

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

Topological Properties
Globularity: 0.0269729	Sterimol/B1: 2.49855	Sterimol/B2: 2.86818	Sterimol/B3: 3.29166
Sterimol/B4: 9.76534	Sterimol/L: 15.3041

Surface and Volume Properties
Accessible surface: 578.795	Positive charged surface: 325.303	Negative charged surface: 253.492	Volume: 316.5
Hydrophobic surface: 517.818	Hydrophilic surface: 60.977

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.