MMsINC Database Search


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

MMsINC code: MMs00620312

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O(\N=C(/Cn1nnc2c1cccc2)\C)C(=O)c1ccccc1C

InChI:

InChI=1/C17H16N4O2/c1-12-7-3-4-8-14(12)17(22)23-19-13(2)11-21-16-10-6-5-9-15(16)18-20-21/h3-10H,11H2,1-2H3/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.402 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -4.15453	SlogP: 3.23902	Reactive groups: 0

Topological Properties
Globularity: 0.0532434	Sterimol/B1: 2.65324	Sterimol/B2: 3.01435	Sterimol/B3: 4.44685
Sterimol/B4: 6.1833	Sterimol/L: 17.0607

Surface and Volume Properties
Accessible surface: 556.464	Positive charged surface: 300.707	Negative charged surface: 255.757	Volume: 294.25
Hydrophobic surface: 452.928	Hydrophilic surface: 103.536

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.