MMsINC Database Search


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MMsINC code: MMs00283139

Type: Neutral
Formula: C₁₅H₁₁NO

SMILES:

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

InChI:

InChI=1/C15H11NO/c17-15-12-8-4-5-9-13(12)16-14(15)10-11-6-2-1-3-7-11/h1-10,16H/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.723 kcal/mol

Physical Properties
Molecular Weight: 221.259 g/mol	logS: -3.97436	SlogP: 3.3359	Reactive groups: 1

Topological Properties
Globularity: 0.0154615	Sterimol/B1: 2.54762	Sterimol/B2: 2.58739	Sterimol/B3: 2.9489
Sterimol/B4: 5.83152	Sterimol/L: 14.2367

Surface and Volume Properties
Accessible surface: 443.086	Positive charged surface: 235.931	Negative charged surface: 207.155	Volume: 220.875
Hydrophobic surface: 389.481	Hydrophilic surface: 53.605

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.