MMsINC Database Search


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

MMsINC code: MMs03856427

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O=C1N(C(C(=O)N)C)C(c2c1cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H17N3O2/c1-11(18(20)23)22-17(13-7-2-3-8-14(13)19(22)24)15-10-21-16-9-5-4-6-12(15)16/h2-11,17,21H,1H3,(H2,20,23)/t11-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5895 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.21099	SlogP: 2.6824	Reactive groups: 0

Topological Properties
Globularity: 0.195363	Sterimol/B1: 2.87332	Sterimol/B2: 2.93274	Sterimol/B3: 4.86934
Sterimol/B4: 8.9389	Sterimol/L: 13.2768

Surface and Volume Properties
Accessible surface: 526.979	Positive charged surface: 298.591	Negative charged surface: 225.766	Volume: 303.875
Hydrophobic surface: 354.685	Hydrophilic surface: 172.294

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.