MMsINC Database Search


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MMsINC code: MMs01346039

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

O(CC(=O)Nc1cc2c(cc1)cccc2)c1ncnc2c1cccc2

InChI:

InChI=1/C20H15N3O2/c24-19(23-16-10-9-14-5-1-2-6-15(14)11-16)12-25-20-17-7-3-4-8-18(17)21-13-22-20/h1-11,13H,12H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5033 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -6.37037	SlogP: 3.8005	Reactive groups: 0

Topological Properties
Globularity: 0.0142061	Sterimol/B1: 2.54307	Sterimol/B2: 3.33399	Sterimol/B3: 3.98398
Sterimol/B4: 5.91321	Sterimol/L: 19.187

Surface and Volume Properties
Accessible surface: 589.737	Positive charged surface: 348.696	Negative charged surface: 225.009	Volume: 311.75
Hydrophobic surface: 472.145	Hydrophilic surface: 117.592

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.