MMsINC Database Search


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MMsINC code: MMs01083527

Type: Neutral
Formula: C₁₉H₁₄ClN₃O₂

SMILES:

Clc1ccccc1NC(=O)c1ccccc1NC(=O)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.741 kcal/mol

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

Topological Properties
Globularity: 0.0265212	Sterimol/B1: 2.45983	Sterimol/B2: 2.83548	Sterimol/B3: 3.33544
Sterimol/B4: 9.78034	Sterimol/L: 15.9119

Surface and Volume Properties
Accessible surface: 582.61	Positive charged surface: 318.685	Negative charged surface: 263.926	Volume: 318
Hydrophobic surface: 518.684	Hydrophilic surface: 63.926

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.