MMsINC Database Search


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MMsINC code: MMs03699888

Type: Neutral
Formula: C₁₀H₁₂N₂O₄

SMILES:

O(C(=O)CNOC(=O)c1cccnc1)CC

InChI:

InChI=1/C10H12N2O4/c1-2-15-9(13)7-12-16-10(14)8-4-3-5-11-6-8/h3-6,12H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4244 kcal/mol

Physical Properties
Molecular Weight: 224.216 g/mol	logS: -0.94114	SlogP: 0.3061	Reactive groups: 1

Topological Properties
Globularity: 0.0099188	Sterimol/B1: 2.39426	Sterimol/B2: 2.42476	Sterimol/B3: 3.03829
Sterimol/B4: 4.309	Sterimol/L: 16.907

Surface and Volume Properties
Accessible surface: 466.816	Positive charged surface: 327.657	Negative charged surface: 139.159	Volume: 204.875
Hydrophobic surface: 324.822	Hydrophilic surface: 141.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.