MMsINC Database Search


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MMsINC code: MMs02229558

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

O=C1N(NC(=O)C)C(c2c(C1)cccc2)C(OC)=O

InChI:

InChI=1/C13H14N2O4/c1-8(16)14-15-11(17)7-9-5-3-4-6-10(9)12(15)13(18)19-2/h3-6,12H,7H2,1-2H3,(H,14,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1894 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -2.30891	SlogP: 0.43197	Reactive groups: 0

Topological Properties
Globularity: 0.20304	Sterimol/B1: 2.92597	Sterimol/B2: 3.75473	Sterimol/B3: 4.82677
Sterimol/B4: 6.80951	Sterimol/L: 12.845

Surface and Volume Properties
Accessible surface: 478.997	Positive charged surface: 305.498	Negative charged surface: 173.499	Volume: 240.25
Hydrophobic surface: 375.059	Hydrophilic surface: 103.938

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.