MMsINC Database Search


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MMsINC code: MMs01725593

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1819 kcal/mol

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

Topological Properties
Globularity: 0.0890565	Sterimol/B1: 3.38525	Sterimol/B2: 3.91021	Sterimol/B3: 4.02851
Sterimol/B4: 4.3652	Sterimol/L: 14.0737

Surface and Volume Properties
Accessible surface: 438.286	Positive charged surface: 229.065	Negative charged surface: 209.221	Volume: 219.875
Hydrophobic surface: 259.736	Hydrophilic surface: 178.55

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.