MMsINC Database Search


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MMsINC code: MMs02232457

Type: Neutral
Formula: C₉H₁₀N₂O₃

SMILES:

O=C(N)c1ccc(N(O)C(=O)C)cc1

InChI:

InChI=1/C9H10N2O3/c1-6(12)11(14)8-4-2-7(3-5-8)9(10)13/h2-5,14H,1H3,(H2,10,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.152 kcal/mol

Physical Properties
Molecular Weight: 194.19 g/mol	logS: -1.64984	SlogP: 0.5276	Reactive groups: 0

Topological Properties
Globularity: 0.046506	Sterimol/B1: 2.45333	Sterimol/B2: 3.46007	Sterimol/B3: 3.74001
Sterimol/B4: 3.74274	Sterimol/L: 13.014

Surface and Volume Properties
Accessible surface: 385.67	Positive charged surface: 219.015	Negative charged surface: 166.655	Volume: 176.125
Hydrophobic surface: 204.679	Hydrophilic surface: 180.991

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.