MMsINC Database Search


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MMsINC code: MMs02032063

Type: Neutral
Formula: C₂₄H₁₅N₃O₃

SMILES:

O=C1NC(=O)c2c1cc(NC(=O)c1cc(nc3c1cccc3)-c1ccccc1)cc2

InChI:

InChI=1/C24H15N3O3/c28-22-17-11-10-15(12-18(17)24(30)27-22)25-23(29)19-13-21(14-6-2-1-3-7-14)26-20-9-5-4-8-16(19)20/h1-13H,(H,25,29)(H,27,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.632 kcal/mol

Physical Properties
Molecular Weight: 393.402 g/mol	logS: -6.99443	SlogP: 4.0377	Reactive groups: 0

Topological Properties
Globularity: 0.0176704	Sterimol/B1: 2.71414	Sterimol/B2: 3.14114	Sterimol/B3: 3.33949
Sterimol/B4: 10.4333	Sterimol/L: 18.0794

Surface and Volume Properties
Accessible surface: 644.743	Positive charged surface: 328.517	Negative charged surface: 305.412	Volume: 359.125
Hydrophobic surface: 459.514	Hydrophilic surface: 185.229

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.