MMsINC Database Search


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MMsINC code: MMs00434291

Type: Neutral
Formula: C₁₈H₁₄N₂O₃

SMILES:

O1c2c(C3=C(CCC3)C1=O)ccc(O)c2N=Nc1ccccc1

InChI:

InChI=1/C18H14N2O3/c21-15-10-9-13-12-7-4-8-14(12)18(22)23-17(13)16(15)20-19-11-5-2-1-3-6-11/h1-3,5-6,9-10,21H,4,7-8H2/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9917 kcal/mol

Physical Properties
Molecular Weight: 306.321 g/mol	logS: -5.06238	SlogP: 4.6641	Reactive groups: 0

Topological Properties
Globularity: 0.00961105	Sterimol/B1: 2.68996	Sterimol/B2: 2.85534	Sterimol/B3: 3.5942
Sterimol/B4: 6.75315	Sterimol/L: 16.7007

Surface and Volume Properties
Accessible surface: 543	Positive charged surface: 319.573	Negative charged surface: 223.426	Volume: 281.75
Hydrophobic surface: 449.752	Hydrophilic surface: 93.248

Pharmacophoric Properties
Hydrogen bond donors: 1	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.