MMsINC Database Search


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

MMsINC code: MMs00035146

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

SMILES:

O(C(=O)C1N(CCN(C1)C(=O)C)C(=O)c1cccnc1)C

InChI:

InChI=1/C14H17N3O4/c1-10(18)16-6-7-17(12(9-16)14(20)21-2)13(19)11-4-3-5-15-8-11/h3-5,8,12H,6-7,9H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.047 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -0.79783	SlogP: -0.0725	Reactive groups: 0

Topological Properties
Globularity: 0.0565657	Sterimol/B1: 3.10496	Sterimol/B2: 3.24373	Sterimol/B3: 3.54934
Sterimol/B4: 8.23375	Sterimol/L: 14.1057

Surface and Volume Properties
Accessible surface: 503.711	Positive charged surface: 365.666	Negative charged surface: 138.044	Volume: 267.375
Hydrophobic surface: 401.243	Hydrophilic surface: 102.468

Pharmacophoric Properties
Hydrogen bond donors: 0	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.