MMsINC Database Search


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

MMsINC code: MMs01087267

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

SMILES:

Oc1cc2c([nH]cc2CC(N)C(=O)NC(C(O)=O)C)cc1

InChI:

InChI=1/C14H17N3O4/c1-7(14(20)21)17-13(19)11(15)4-8-6-16-12-3-2-9(18)5-10(8)12/h2-3,5-7,11,16,18H,4,15H2,1H3,(H,17,19)(H,20,21)/t7-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8124 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -1.53484	SlogP: 0.33257	Reactive groups: 0

Topological Properties
Globularity: 0.0650769	Sterimol/B1: 2.13912	Sterimol/B2: 4.27438	Sterimol/B3: 4.71552
Sterimol/B4: 5.39804	Sterimol/L: 14.7136

Surface and Volume Properties
Accessible surface: 525.368	Positive charged surface: 329.425	Negative charged surface: 191.498	Volume: 267.625
Hydrophobic surface: 240.557	Hydrophilic surface: 284.811

Pharmacophoric Properties
Hydrogen bond donors: 6	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: no related molecules available.