MMsINC Database Search


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MMsINC code: MMs00647498

Type: Neutral
Formula: C₂₂H₁₇N₃O₂

SMILES:

O(C(=O)c1ccccc1C)c1cc(Nc2ncnc3c2cccc3)ccc1

InChI:

InChI=1/C22H17N3O2/c1-15-7-2-3-10-18(15)22(26)27-17-9-6-8-16(13-17)25-21-19-11-4-5-12-20(19)23-14-24-21/h2-14H,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.019 kcal/mol

Physical Properties
Molecular Weight: 355.397 g/mol	logS: -6.65398	SlogP: 4.90102	Reactive groups: 0

Topological Properties
Globularity: 0.0693895	Sterimol/B1: 2.08749	Sterimol/B2: 4.50255	Sterimol/B3: 6.6592
Sterimol/B4: 6.743	Sterimol/L: 17.9119

Surface and Volume Properties
Accessible surface: 619.069	Positive charged surface: 359.383	Negative charged surface: 254.644	Volume: 340.625
Hydrophobic surface: 532.002	Hydrophilic surface: 87.067

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.