MMsINC Database Search


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

MMsINC code: MMs01049785

Type: Neutral
Formula: C₁₃H₁₅N₃O₃

SMILES:

O(C)c1ccc(cc1)C1N=C(NC(=O)C1)NC(=O)C

InChI:

InChI=1/C13H15N3O3/c1-8(17)14-13-15-11(7-12(18)16-13)9-3-5-10(19-2)6-4-9/h3-6,11H,7H2,1-2H3,(H2,14,15,16,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3571 kcal/mol

Physical Properties
Molecular Weight: 261.281 g/mol	logS: -2.33012	SlogP: 0.8438	Reactive groups: 0

Topological Properties
Globularity: 0.0809875	Sterimol/B1: 2.36104	Sterimol/B2: 3.05002	Sterimol/B3: 3.50199
Sterimol/B4: 8.45689	Sterimol/L: 14.0016

Surface and Volume Properties
Accessible surface: 484.429	Positive charged surface: 331.438	Negative charged surface: 152.991	Volume: 241.75
Hydrophobic surface: 337.036	Hydrophilic surface: 147.393

Pharmacophoric Properties
Hydrogen bond donors: 2	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.