MMsINC Database Search


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

MMsINC code: MMs01606676

Type: Tautomer
Formula: C₁₉H₁₇N₃O₃

SMILES:

O(C(=O)c1nc2n(c1)C=CC(=C2)C)CC(=O)N1CCc2c1cccc2

InChI:

InChI=1/C19H17N3O3/c1-13-6-8-21-11-15(20-17(21)10-13)19(24)25-12-18(23)22-9-7-14-4-2-3-5-16(14)22/h2-6,8,10-11H,7,9,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.971 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -3.55508	SlogP: 2.51677	Reactive groups: 0

Topological Properties
Globularity: 0.00575378	Sterimol/B1: 2.37642	Sterimol/B2: 2.38763	Sterimol/B3: 3.01289
Sterimol/B4: 6.26803	Sterimol/L: 19.3604

Surface and Volume Properties
Accessible surface: 599.151	Positive charged surface: 351.467	Negative charged surface: 247.685	Volume: 317.875
Hydrophobic surface: 483.437	Hydrophilic surface: 115.714

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Parent related molecule:

MMs01606675
ENAMINE-ZINC05270966