MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02639391

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3cccnc3)c(cc1)C)cccc2

InChI:

InChI=1/C20H15N3O2/c1-13-8-9-14(20-23-16-6-2-3-7-18(16)25-20)11-17(13)22-19(24)15-5-4-10-21-12-15/h2-12H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4563 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -5.57287	SlogP: 4.45052	Reactive groups: 0

Topological Properties
Globularity: 0.00892504	Sterimol/B1: 2.38983	Sterimol/B2: 2.50946	Sterimol/B3: 2.67295
Sterimol/B4: 9.2963	Sterimol/L: 17.8284

Surface and Volume Properties
Accessible surface: 590.686	Positive charged surface: 353.779	Negative charged surface: 236.907	Volume: 313.125
Hydrophobic surface: 506.083	Hydrophilic surface: 84.603

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.