MMsINC Database Search


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

MMsINC code: MMs03253391

Type: Tautomer
Formula: C₁₁H₁₃N₃O₃

SMILES:

O=C(\C=C(/O)\Nc1nc(NC(=O)C)ccc1)C

InChI:

InChI=1/C11H13N3O3/c1-7(15)6-11(17)14-10-5-3-4-9(13-10)12-8(2)16/h3-6,17H,1-2H3,(H2,12,13,14,16)/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6117 kcal/mol

Physical Properties
Molecular Weight: 235.243 g/mol	logS: -1.32974	SlogP: 1.4403	Reactive groups: 1

Topological Properties
Globularity: 0.041704	Sterimol/B1: 2.38807	Sterimol/B2: 2.91362	Sterimol/B3: 4.03276
Sterimol/B4: 6.06993	Sterimol/L: 15.2755

Surface and Volume Properties
Accessible surface: 468.265	Positive charged surface: 289.456	Negative charged surface: 178.81	Volume: 218
Hydrophobic surface: 304.464	Hydrophilic surface: 163.801

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

Parent related molecule:

MMs03253390
PUBCHEM-ZINC05383002