MMsINC Database Search


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MMsINC code: MMs03281630

Type: Neutral
Formula: C₉H₁₀N₂O₄

SMILES:

Oc1cc(O)ccc1C(=O)NNC(=O)C

InChI:

InChI=1/C9H10N2O4/c1-5(12)10-11-9(15)7-3-2-6(13)4-8(7)14/h2-4,13-14H,1H3,(H,10,12)(H,11,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1185 kcal/mol

Physical Properties
Molecular Weight: 210.189 g/mol	logS: -1.09896	SlogP: -0.1213	Reactive groups: 0

Topological Properties
Globularity: 0.00980968	Sterimol/B1: 2.3228	Sterimol/B2: 2.4217	Sterimol/B3: 3.90654
Sterimol/B4: 4.45459	Sterimol/L: 14.0244

Surface and Volume Properties
Accessible surface: 405.166	Positive charged surface: 237.025	Negative charged surface: 168.141	Volume: 183.375
Hydrophobic surface: 209.705	Hydrophilic surface: 195.461

Pharmacophoric Properties
Hydrogen bond donors: 4	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.