MMsINC Database Search


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

MMsINC code: MMs01791778

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)C(C(=O)NC(CC(C)C)C(O)=O)C

InChI:

InChI=1/C17H21N3O4/c1-10(2)8-14(17(23)24)19-15(21)11(3)20-9-18-13-7-5-4-6-12(13)16(20)22/h4-7,9-11,14H,8H2,1-3H3,(H,19,21)(H,23,24)/t11-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5946 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -4.03678	SlogP: 1.8062	Reactive groups: 0

Topological Properties
Globularity: 0.100304	Sterimol/B1: 2.60241	Sterimol/B2: 3.96543	Sterimol/B3: 4.1006
Sterimol/B4: 6.88031	Sterimol/L: 16.566

Surface and Volume Properties
Accessible surface: 582.035	Positive charged surface: 357.472	Negative charged surface: 224.564	Volume: 315
Hydrophobic surface: 360.355	Hydrophilic surface: 221.68

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01791779
IBS-ZINC02127268