MMsINC Database Search


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

MMsINC code: MMs00447612

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

OC(=O)C(NC(=O)Nc1ccccc1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H17N3O3/c22-17(23)16(21-18(24)20-13-6-2-1-3-7-13)10-12-11-19-15-9-5-4-8-14(12)15/h1-9,11,16,19H,10H2,(H,22,23)(H2,20,21,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8989 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.5433	SlogP: 2.98527	Reactive groups: 0

Topological Properties
Globularity: 0.120889	Sterimol/B1: 3.29606	Sterimol/B2: 4.57839	Sterimol/B3: 5.12856
Sterimol/B4: 7.6304	Sterimol/L: 13.8819

Surface and Volume Properties
Accessible surface: 561.315	Positive charged surface: 321.525	Negative charged surface: 236.726	Volume: 302.75
Hydrophobic surface: 392.804	Hydrophilic surface: 168.511

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00447613
AURORAFEINCHEMIE-ZINC00549117