MMsINC Database Search


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

MMsINC code: MMs00595338

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2C)C

InChI:

InChI=1/C16H15N3O/c1-11-5-4-8-19-10-15(18-16(11)19)13-6-3-7-14(9-13)17-12(2)20/h3-10H,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3301 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.2373	SlogP: 3.3961	Reactive groups: 0

Topological Properties
Globularity: 0.0134122	Sterimol/B1: 2.12123	Sterimol/B2: 2.42371	Sterimol/B3: 3.10444
Sterimol/B4: 8.33782	Sterimol/L: 14.884

Surface and Volume Properties
Accessible surface: 517.342	Positive charged surface: 300.298	Negative charged surface: 217.044	Volume: 263.125
Hydrophobic surface: 442.934	Hydrophilic surface: 74.408

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.