MMsINC Database Search


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

MMsINC code: MMs00500207

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

Oc1ccc(cc1)C1NC(=O)N(C2=C1C(=O)N(C2)CCO)C

InChI:

InChI=1/C15H17N3O4/c1-17-11-8-18(6-7-19)14(21)12(11)13(16-15(17)22)9-2-4-10(20)5-3-9/h2-5,13,19-20H,6-8H2,1H3,(H,16,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6392 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -1.64697	SlogP: 0.2724	Reactive groups: 0

Topological Properties
Globularity: 0.193134	Sterimol/B1: 2.73451	Sterimol/B2: 3.2735	Sterimol/B3: 4.51133
Sterimol/B4: 8.68844	Sterimol/L: 12.6545

Surface and Volume Properties
Accessible surface: 517.514	Positive charged surface: 375.392	Negative charged surface: 142.123	Volume: 275.625
Hydrophobic surface: 331.29	Hydrophilic surface: 186.224

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.