MMsINC Database Search


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MMsINC code: MMs00445773

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

O=C1NC(C(C(O)=O)=C(N1C)C)c1ccccc1

InChI:

InChI=1/C13H14N2O3/c1-8-10(12(16)17)11(14-13(18)15(8)2)9-6-4-3-5-7-9/h3-7,11H,1-2H3,(H,14,18)(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.554 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -1.99924	SlogP: 1.8368	Reactive groups: 0

Topological Properties
Globularity: 0.162588	Sterimol/B1: 2.91695	Sterimol/B2: 3.28868	Sterimol/B3: 4.40956
Sterimol/B4: 5.98335	Sterimol/L: 12.1563

Surface and Volume Properties
Accessible surface: 433.751	Positive charged surface: 282.681	Negative charged surface: 151.07	Volume: 228.125
Hydrophobic surface: 304.484	Hydrophilic surface: 129.267

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00445774
AURORAFEINCHEMIE-ZINC00087170