MMsINC Database Search


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MMsINC code: MMs02750683

Type: Neutral
Formula: C₁₇H₁₂N₂O₂

SMILES:

O1C=C(C(=O)c2cc(ccc12)C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H12N2O2/c1-10-6-7-15-11(8-10)16(20)12(9-21-15)17-18-13-4-2-3-5-14(13)19-17/h2-9H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0457 kcal/mol

Physical Properties
Molecular Weight: 276.295 g/mol	logS: -4.98472	SlogP: 3.48752	Reactive groups: 1

Topological Properties
Globularity: 0.00267483	Sterimol/B1: 2.09884	Sterimol/B2: 2.5128	Sterimol/B3: 2.68703
Sterimol/B4: 5.84267	Sterimol/L: 16.6435

Surface and Volume Properties
Accessible surface: 500.176	Positive charged surface: 265.49	Negative charged surface: 234.686	Volume: 258
Hydrophobic surface: 433.159	Hydrophilic surface: 67.017

Pharmacophoric Properties
Hydrogen bond donors: 2	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.