MMsINC Database Search


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MMsINC code: MMs01655387

Type: Neutral
Formula: C₁₉H₁₄N₂O₃

SMILES:

O1c2c(ccc(c2)C)C(=CC1=O)CN1C=Nc2c(cccc2)C1=O

InChI:

InChI=1/C19H14N2O3/c1-12-6-7-14-13(9-18(22)24-17(14)8-12)10-21-11-20-16-5-3-2-4-15(16)19(21)23/h2-9,11H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.764 kcal/mol

Physical Properties
Molecular Weight: 318.332 g/mol	logS: -5.64571	SlogP: 3.11322	Reactive groups: 0

Topological Properties
Globularity: 0.101242	Sterimol/B1: 2.72271	Sterimol/B2: 2.80858	Sterimol/B3: 4.68322
Sterimol/B4: 7.77588	Sterimol/L: 15.363

Surface and Volume Properties
Accessible surface: 528.784	Positive charged surface: 295.51	Negative charged surface: 233.274	Volume: 292.875
Hydrophobic surface: 397.353	Hydrophilic surface: 131.431

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.