MMsINC Database Search


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MMsINC code: MMs00336429

Type: Tautomer
Formula: C₁₁H₁₀N₂O₃

SMILES:

O=C1/C(=C(/O)\C)/C(NC1=O)c1cccnc1

InChI:

InChI=1/C11H10N2O3/c1-6(14)8-9(13-11(16)10(8)15)7-3-2-4-12-5-7/h2-5,9,14H,1H3,(H,13,16)/b8-6-/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9388 kcal/mol

Physical Properties
Molecular Weight: 218.212 g/mol	logS: -0.94991	SlogP: 0.7491	Reactive groups: 1

Topological Properties
Globularity: 0.269289	Sterimol/B1: 2.3458	Sterimol/B2: 3.16459	Sterimol/B3: 3.75613
Sterimol/B4: 7.5898	Sterimol/L: 10.8257

Surface and Volume Properties
Accessible surface: 397.337	Positive charged surface: 236.302	Negative charged surface: 161.035	Volume: 194.5
Hydrophobic surface: 218.898	Hydrophilic surface: 178.439

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

Parent related molecule:

MMs00336426
ASINEX-ZINC04450880