MMsINC Database Search


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MMsINC code: MMs01397238

Type: Neutral
Formula: C₁₂H₁₀N₂O₆

SMILES:

O=C1Nc2cc(ccc2NC1=O)C(OCC(OC)=O)=O

InChI:

InChI=1/C12H10N2O6/c1-19-9(15)5-20-12(18)6-2-3-7-8(4-6)14-11(17)10(16)13-7/h2-4H,5H2,1H3,(H,13,16)(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4488 kcal/mol

Physical Properties
Molecular Weight: 278.22 g/mol	logS: -2.7278	SlogP: -0.093	Reactive groups: 1

Topological Properties
Globularity: 0.00599278	Sterimol/B1: 2.37525	Sterimol/B2: 2.37645	Sterimol/B3: 3.60475
Sterimol/B4: 4.57482	Sterimol/L: 17.3033

Surface and Volume Properties
Accessible surface: 482.45	Positive charged surface: 299.836	Negative charged surface: 182.615	Volume: 229.875
Hydrophobic surface: 246.254	Hydrophilic surface: 236.196

Pharmacophoric Properties
Hydrogen bond donors: 2	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.