MMsINC Database Search


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MMsINC code: MMs00126595

Type: Neutral
Formula: C₁₇H₁₀N₂O₂

SMILES:

O=C/1c2c(N\C\1=C(\C(=O)c1ccccc1)/C#N)cccc2

InChI:

InChI=1/C17H10N2O2/c18-10-13(16(20)11-6-2-1-3-7-11)15-17(21)12-8-4-5-9-14(12)19-15/h1-9,19H/b15-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5856 kcal/mol

Physical Properties
Molecular Weight: 274.279 g/mol	logS: -4.69267	SlogP: 2.95538	Reactive groups: 1

Topological Properties
Globularity: 0.0111612	Sterimol/B1: 2.53673	Sterimol/B2: 2.70298	Sterimol/B3: 4.02593
Sterimol/B4: 4.848	Sterimol/L: 16.2105

Surface and Volume Properties
Accessible surface: 486.253	Positive charged surface: 248.081	Negative charged surface: 238.172	Volume: 259.375
Hydrophobic surface: 357.032	Hydrophilic surface: 129.221

Pharmacophoric Properties
Hydrogen bond donors: 1	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.