MMsINC Database Search


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MMsINC code: MMs01713045

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

Oc1ccccc1C(=O)c1cc2c(nc1)n(nc2C)-c1cc(ccc1)C

InChI:

InChI=1/C21H17N3O2/c1-13-6-5-7-16(10-13)24-21-18(14(2)23-24)11-15(12-22-21)20(26)17-8-3-4-9-19(17)25/h3-12,25H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.926 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -5.86256	SlogP: 3.97394	Reactive groups: 0

Topological Properties
Globularity: 0.0566067	Sterimol/B1: 3.42095	Sterimol/B2: 4.28546	Sterimol/B3: 4.46794
Sterimol/B4: 5.78751	Sterimol/L: 17.9358

Surface and Volume Properties
Accessible surface: 611.66	Positive charged surface: 356.81	Negative charged surface: 248.332	Volume: 330.625
Hydrophobic surface: 522.962	Hydrophilic surface: 88.698

Pharmacophoric Properties
Hydrogen bond donors: 1	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.