MMsINC Database Search


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

MMsINC code: MMs03842001

Type: Neutral
Formula: C₁₄H₁₆N₄O₄

SMILES:

O(C)c1ccc(NC(=O)C(NC(=O)c2[nH]cnc2)CO)cc1

InChI:

InChI=1/C14H16N4O4/c1-22-10-4-2-9(3-5-10)17-14(21)12(7-19)18-13(20)11-6-15-8-16-11/h2-6,8,12,19H,7H2,1H3,(H,15,16)(H,17,21)(H,18,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2902 kcal/mol

Physical Properties
Molecular Weight: 304.306 g/mol	logS: -2.13242	SlogP: 0.1477	Reactive groups: 0

Topological Properties
Globularity: 0.038608	Sterimol/B1: 3.31185	Sterimol/B2: 3.46891	Sterimol/B3: 3.69343
Sterimol/B4: 5.28143	Sterimol/L: 17.996

Surface and Volume Properties
Accessible surface: 553.05	Positive charged surface: 400.988	Negative charged surface: 152.062	Volume: 274.875
Hydrophobic surface: 379.122	Hydrophilic surface: 173.928

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.