MMsINC Database Search


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MMsINC code: MMs01225104

Type: Tautomer
Formula: C₈H₈N₂O₃

SMILES:

OC(=O)c1ccc(NC(=O)N)cc1

InChI:

InChI=1/C8H8N2O3/c9-8(13)10-6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)(H3,9,10,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1649 kcal/mol

Physical Properties
Molecular Weight: 180.163 g/mol	logS: -1.50358	SlogP: 0.8754	Reactive groups: 0

Topological Properties
Globularity: 0.0121004	Sterimol/B1: 2.15801	Sterimol/B2: 2.49838	Sterimol/B3: 2.81735
Sterimol/B4: 5.11036	Sterimol/L: 12.7989

Surface and Volume Properties
Accessible surface: 361.359	Positive charged surface: 212.859	Negative charged surface: 148.5	Volume: 156.625
Hydrophobic surface: 139.277	Hydrophilic surface: 222.082

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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:

MMs01225103
ENAMINE-ZINC00136262