MMsINC Database Search


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MMsINC code: MMs03731346

Type: Neutral
Formula: C₁₇H₁₃NO

SMILES:

O=C/1Nc2c(cccc2)\C\1=C\C=C/c1ccccc1

InChI:

InChI=1/C17H13NO/c19-17-15(14-10-4-5-12-16(14)18-17)11-6-9-13-7-2-1-3-8-13/h1-12H,(H,18,19)/b9-6-,15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.439 kcal/mol

Physical Properties
Molecular Weight: 247.297 g/mol	logS: -5.1254	SlogP: 3.7355	Reactive groups: 0

Topological Properties
Globularity: 0.0279691	Sterimol/B1: 2.76133	Sterimol/B2: 2.93316	Sterimol/B3: 3.02526
Sterimol/B4: 6.89192	Sterimol/L: 14.2147

Surface and Volume Properties
Accessible surface: 467.319	Positive charged surface: 251.764	Negative charged surface: 215.555	Volume: 249.125
Hydrophobic surface: 395.603	Hydrophilic surface: 71.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.