MMsINC Database Search


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MMsINC code: MMs00279325

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O(c1ccc(NC(=O)C(=O)NCc2ccncc2)cc1)c1ccccc1

InChI:

InChI=1/C20H17N3O3/c24-19(22-14-15-10-12-21-13-11-15)20(25)23-16-6-8-18(9-7-16)26-17-4-2-1-3-5-17/h1-13H,14H2,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.241 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -4.05201	SlogP: 3.3952	Reactive groups: 0

Topological Properties
Globularity: 0.0418828	Sterimol/B1: 2.9207	Sterimol/B2: 3.11862	Sterimol/B3: 4.7156
Sterimol/B4: 6.17883	Sterimol/L: 20.224

Surface and Volume Properties
Accessible surface: 628.886	Positive charged surface: 393.757	Negative charged surface: 235.129	Volume: 331.125
Hydrophobic surface: 513.222	Hydrophilic surface: 115.664

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.