MMsINC Database Search


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MMsINC code: MMs00185089

Type: Neutral
Formula: C₂₃H₁₅N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2cc3c(cc2)cccc3)ccc1

InChI:

InChI=1/C23H15N3O2/c27-22(17-11-10-15-5-1-2-6-16(15)13-17)25-19-8-3-7-18(14-19)23-26-21-20(28-23)9-4-12-24-21/h1-14H,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.797 kcal/mol

Physical Properties
Molecular Weight: 365.392 g/mol	logS: -8.9999	SlogP: 5.2953	Reactive groups: 0

Topological Properties
Globularity: 0.0135663	Sterimol/B1: 2.72401	Sterimol/B2: 3.01415	Sterimol/B3: 4.24616
Sterimol/B4: 7.92156	Sterimol/L: 19.5415

Surface and Volume Properties
Accessible surface: 629.086	Positive charged surface: 347.971	Negative charged surface: 271.103	Volume: 343.5
Hydrophobic surface: 529.808	Hydrophilic surface: 99.278

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.