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MMsINC code: MMs03253394

Type: Tautomer
Formula: C₁₁H₁₃N₃O₃

SMILES:

O=C(Nc1nc(NC(=O)\C=C(\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/h3-6,15H,1-2H3,(H2,12,13,14,16,17)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4897 kcal/mol

Physical Properties
Molecular Weight: 235.243 g/mol	logS: -1.34806	SlogP: 1.4403	Reactive groups: 0

Topological Properties
Globularity: 0.0143263	Sterimol/B1: 2.38248	Sterimol/B2: 2.45444	Sterimol/B3: 3.87995
Sterimol/B4: 6.87618	Sterimol/L: 12.7867

Surface and Volume Properties
Accessible surface: 449.511	Positive charged surface: 282.847	Negative charged surface: 166.664	Volume: 218.375
Hydrophobic surface: 306.572	Hydrophilic surface: 142.939

Pharmacophoric Properties
Hydrogen bond donors: 3	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