MMsINC Database Search


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MMsINC code: MMs02627730

Type: Neutral
Formula: C₁₈H₁₆N₂O₅

SMILES:

O1C=C(O)C(=O)C(C(Nc2ncccc2)c2ccccc2O)=C1CO

InChI:

InChI=1/C18H16N2O5/c21-9-14-16(18(24)13(23)10-25-14)17(11-5-1-2-6-12(11)22)20-15-7-3-4-8-19-15/h1-8,10,17,21-23H,9H2,(H,19,20)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0764 kcal/mol

Physical Properties
Molecular Weight: 340.335 g/mol	logS: -2.78674	SlogP: 2.281	Reactive groups: 1

Topological Properties
Globularity: 0.390114	Sterimol/B1: 3.29387	Sterimol/B2: 3.46053	Sterimol/B3: 6.4275
Sterimol/B4: 7.52637	Sterimol/L: 13.9143

Surface and Volume Properties
Accessible surface: 540.962	Positive charged surface: 325.253	Negative charged surface: 215.708	Volume: 304.25
Hydrophobic surface: 371.713	Hydrophilic surface: 169.249

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.