MMsINC Database Search


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

MMsINC code: MMs00106723

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)-c1c(n(nc1C)-c1ccc(cc1)C)C

InChI:

InChI=1/C18H17N3O2/c1-12-7-9-16(10-8-12)20-14(3)18(13(2)19-20)15-5-4-6-17(11-15)21(22)23/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.493 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -5.8561	SlogP: 4.37276	Reactive groups: 0

Topological Properties
Globularity: 0.063014	Sterimol/B1: 3.66285	Sterimol/B2: 3.88388	Sterimol/B3: 4.14803
Sterimol/B4: 5.65129	Sterimol/L: 17.1555

Surface and Volume Properties
Accessible surface: 561.621	Positive charged surface: 282.898	Negative charged surface: 278.723	Volume: 298.875
Hydrophobic surface: 461.489	Hydrophilic surface: 100.132

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.