MMsINC Database Search


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MMsINC code: MMs01901098

Type: Neutral
Formula: C₁₈H₁₄N₂O₃

SMILES:

O1c2cc(O)c(N=Nc3ccccc3)cc2C2=C(CCC2)C1=O

InChI:

InChI=1/C18H14N2O3/c21-16-10-17-14(12-7-4-8-13(12)18(22)23-17)9-15(16)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)=91.3731 kcal/mol

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

Topological Properties
Globularity: 0.0106123	Sterimol/B1: 2.5713	Sterimol/B2: 2.92735	Sterimol/B3: 3.77762
Sterimol/B4: 6.59217	Sterimol/L: 16.1864

Surface and Volume Properties
Accessible surface: 545.682	Positive charged surface: 316.236	Negative charged surface: 229.447	Volume: 284.75
Hydrophobic surface: 439.464	Hydrophilic surface: 106.218

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.