MMsINC Database Search


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

MMsINC code: MMs02008254

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O=C(Nc1cc(ccc1C)-c1nc2n(c1)C=CC=N2)\C=C/C

InChI:

InChI=1/C17H16N4O/c1-3-5-16(22)19-14-10-13(7-6-12(14)2)15-11-21-9-4-8-18-17(21)20-15/h3-11H,1-2H3,(H,19,22)/b5-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4432 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -4.64747	SlogP: 3.55972	Reactive groups: 0

Topological Properties
Globularity: 0.0150271	Sterimol/B1: 2.442	Sterimol/B2: 2.54154	Sterimol/B3: 3.03184
Sterimol/B4: 9.43906	Sterimol/L: 15.291

Surface and Volume Properties
Accessible surface: 538.72	Positive charged surface: 326.353	Negative charged surface: 212.367	Volume: 287
Hydrophobic surface: 407.877	Hydrophilic surface: 130.843

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.