MMsINC Database Search


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MMsINC code: MMs01725592

Type: Neutral
Formula: C₁₃H₁₀N₂O₄

SMILES:

O=C1NC(=O)CCC1N1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3153 kcal/mol

Physical Properties
Molecular Weight: 258.233 g/mol	logS: -2.72714	SlogP: 0.0878	Reactive groups: 0

Topological Properties
Globularity: 0.122281	Sterimol/B1: 3.57374	Sterimol/B2: 4.16355	Sterimol/B3: 4.36778
Sterimol/B4: 4.47247	Sterimol/L: 12.2283

Surface and Volume Properties
Accessible surface: 422.157	Positive charged surface: 221.005	Negative charged surface: 201.151	Volume: 217.75
Hydrophobic surface: 255.972	Hydrophilic surface: 166.185

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.