MMsINC Database Search


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MMsINC code: MMs00830889

Type: Neutral
Formula: C₂₂H₁₅N₃O

SMILES:

O(c1ccc(cc1)C#N)c1nc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C22H15N3O/c1-15-5-4-6-17(13-15)21-24-20-8-3-2-7-19(20)22(25-21)26-18-11-9-16(14-23)10-12-18/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.472 kcal/mol

Physical Properties
Molecular Weight: 337.382 g/mol	logS: -7.7389	SlogP: 5.2692	Reactive groups: 0

Topological Properties
Globularity: 0.0133471	Sterimol/B1: 2.54339	Sterimol/B2: 2.61216	Sterimol/B3: 5.02722
Sterimol/B4: 8.76999	Sterimol/L: 14.8072

Surface and Volume Properties
Accessible surface: 585.722	Positive charged surface: 303.426	Negative charged surface: 271.837	Volume: 329.875
Hydrophobic surface: 472.486	Hydrophilic surface: 113.236

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.