MMsINC Database Search


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MMsINC code: MMs03710784

Type: Neutral
Formula: C₁₉H₁₄N₂O₄

SMILES:

O1c2c(ccc(OC)c2)C(=CC1=O)COc1ncnc2c1cccc2

InChI:

InChI=1/C19H14N2O4/c1-23-13-6-7-14-12(8-18(22)25-17(14)9-13)10-24-19-15-4-2-3-5-16(15)20-11-21-19/h2-9,11H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1064 kcal/mol

Physical Properties
Molecular Weight: 334.331 g/mol	logS: -5.73649	SlogP: 3.0198	Reactive groups: 0

Topological Properties
Globularity: 0.00422326	Sterimol/B1: 2.37478	Sterimol/B2: 2.37552	Sterimol/B3: 4.01887
Sterimol/B4: 7.48052	Sterimol/L: 18.3975

Surface and Volume Properties
Accessible surface: 575.709	Positive charged surface: 352.909	Negative charged surface: 216.835	Volume: 302.75
Hydrophobic surface: 422.588	Hydrophilic surface: 153.121

Pharmacophoric Properties
Hydrogen bond donors: 0	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.