MMsINC Database Search


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MMsINC code: MMs01344730

Type: Neutral
Formula: C₁₂H₁₀N₂O₃

SMILES:

O(C(=O)c1nc2c(cc1)cccc2)CC(=O)N

InChI:

InChI=1/C12H10N2O3/c13-11(15)7-17-12(16)10-6-5-8-3-1-2-4-9(8)14-10/h1-6H,7H2,(H2,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8548 kcal/mol

Physical Properties
Molecular Weight: 230.223 g/mol	logS: -2.78663	SlogP: 0.8769	Reactive groups: 0

Topological Properties
Globularity: 0.00441309	Sterimol/B1: 2.37358	Sterimol/B2: 2.37654	Sterimol/B3: 3.57069
Sterimol/B4: 5.4703	Sterimol/L: 14.86

Surface and Volume Properties
Accessible surface: 447.06	Positive charged surface: 252.151	Negative charged surface: 189.373	Volume: 208.375
Hydrophobic surface: 270.451	Hydrophilic surface: 176.609

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.