MMsINC Database Search


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MMsINC code: MMs03189552

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O=C/1c2c(nccc2)C(=O)C\C\1=N\CCc1ccccc1

InChI:

InChI=1/C17H14N2O2/c20-15-11-14(17(21)13-7-4-9-19-16(13)15)18-10-8-12-5-2-1-3-6-12/h1-7,9H,8,10-11H2/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9844 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -3.17573	SlogP: 2.53437	Reactive groups: 0

Topological Properties
Globularity: 0.0462291	Sterimol/B1: 2.68538	Sterimol/B2: 3.44578	Sterimol/B3: 3.65065
Sterimol/B4: 6.19471	Sterimol/L: 15.2775

Surface and Volume Properties
Accessible surface: 509.661	Positive charged surface: 305.2	Negative charged surface: 204.461	Volume: 268.25
Hydrophobic surface: 416.444	Hydrophilic surface: 93.217

Pharmacophoric Properties
Hydrogen bond donors: 0	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.