MMsINC Database Search


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MMsINC code: MMs02278546

Type: Neutral
Formula: C₁₀H₈N₂O₃

SMILES:

Oc1cc2cc(ncc2cc1O)C(=O)N

InChI:

InChI=1/C10H8N2O3/c11-10(15)7-1-5-2-8(13)9(14)3-6(5)4-12-7/h1-4,13-14H,(H2,11,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5209 kcal/mol

Physical Properties
Molecular Weight: 204.185 g/mol	logS: -1.68576	SlogP: 0.7449	Reactive groups: 0

Topological Properties
Globularity: 0.00710199	Sterimol/B1: 2.097	Sterimol/B2: 2.26745	Sterimol/B3: 2.5547
Sterimol/B4: 5.64104	Sterimol/L: 12.5978

Surface and Volume Properties
Accessible surface: 382.059	Positive charged surface: 238.222	Negative charged surface: 132.766	Volume: 177.25
Hydrophobic surface: 161.81	Hydrophilic surface: 220.249

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

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Ions/Tautomers related molecules: no related molecules available.