MMsINC Database Search


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

MMsINC code: MMs00071345

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

SMILES:

O=C1NCCNC1CC(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C14H17N3O4/c1-21-14(20)9-2-4-10(5-3-9)17-12(18)8-11-13(19)16-7-6-15-11/h2-5,11,15H,6-8H2,1H3,(H,16,19)(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3965 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -1.93897	SlogP: -0.1102	Reactive groups: 0

Topological Properties
Globularity: 0.0179637	Sterimol/B1: 2.79676	Sterimol/B2: 3.0696	Sterimol/B3: 3.65175
Sterimol/B4: 4.90009	Sterimol/L: 17.9782

Surface and Volume Properties
Accessible surface: 532.488	Positive charged surface: 390.668	Negative charged surface: 141.821	Volume: 266
Hydrophobic surface: 371.351	Hydrophilic surface: 161.137

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.