MMsINC Database Search


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MMsINC code: MMs02815624

Type: Neutral
Formula: C₁₁H₁₀N₂O₄

SMILES:

Oc1c2ncccc2c(O)nc1C(OCC)=O

InChI:

InChI=1/C11H10N2O4/c1-2-17-11(16)8-9(14)7-6(10(15)13-8)4-3-5-12-7/h3-5,14H,2H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5256 kcal/mol

Physical Properties
Molecular Weight: 234.211 g/mol	logS: -1.1645	SlogP: 1.2177	Reactive groups: 0

Topological Properties
Globularity: 0.014035	Sterimol/B1: 2.3783	Sterimol/B2: 2.3794	Sterimol/B3: 3.89207
Sterimol/B4: 5.07326	Sterimol/L: 14.6919

Surface and Volume Properties
Accessible surface: 439.947	Positive charged surface: 298.422	Negative charged surface: 135.829	Volume: 204.125
Hydrophobic surface: 241.131	Hydrophilic surface: 198.816

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.