MMsINC Database Search


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MMsINC code: MMs01304527

Type: Tautomer
Formula: C₁₆H₁₀N₂O₃

SMILES:

O=C1N=C2N(Cc3c2cccc3)c2c1ccc(c2)C(O)=O

InChI:

InChI=1/C16H10N2O3/c19-15-12-6-5-9(16(20)21)7-13(12)18-8-10-3-1-2-4-11(10)14(18)17-15/h1-7H,8H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6483 kcal/mol

Physical Properties
Molecular Weight: 278.267 g/mol	logS: -3.94516	SlogP: 2.5718	Reactive groups: 0

Topological Properties
Globularity: 0.00425485	Sterimol/B1: 2.37647	Sterimol/B2: 2.37963	Sterimol/B3: 3.42281
Sterimol/B4: 6.62301	Sterimol/L: 15.0026

Surface and Volume Properties
Accessible surface: 471.942	Positive charged surface: 258.251	Negative charged surface: 213.692	Volume: 249.5
Hydrophobic surface: 299.873	Hydrophilic surface: 172.069

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01304526
ENAMINE-ZINC03201622