MMsINC Database Search


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MMsINC code: MMs00621681

Type: Neutral
Formula: C₁₇H₁₁NO₃

SMILES:

O=C1C=CC(=NOC(=O)c2cc3c(cc2)cccc3)C=C1

InChI:

InChI=1/C17H11NO3/c19-16-9-7-15(8-10-16)18-21-17(20)14-6-5-12-3-1-2-4-13(12)11-14/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6945 kcal/mol

Physical Properties
Molecular Weight: 277.279 g/mol	logS: -5.58283	SlogP: 3.0477	Reactive groups: 1

Topological Properties
Globularity: 2.53272e-07	Sterimol/B1: 2.09886	Sterimol/B2: 2.10234	Sterimol/B3: 3.37658
Sterimol/B4: 4.96552	Sterimol/L: 17.1765

Surface and Volume Properties
Accessible surface: 511.943	Positive charged surface: 227.679	Negative charged surface: 273.193	Volume: 261.25
Hydrophobic surface: 405.274	Hydrophilic surface: 106.669

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.