MMsINC Database Search


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MMsINC code: MMs02176399

Type: Neutral
Formula: C₁₅H₁₁NO

SMILES:

Oc1nc(cc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C15H11NO/c17-15-13-9-5-4-8-12(13)10-14(16-15)11-6-2-1-3-7-11/h1-10H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3653 kcal/mol

Physical Properties
Molecular Weight: 221.259 g/mol	logS: -4.34911	SlogP: 3.6074	Reactive groups: 0

Topological Properties
Globularity: 0.0020775	Sterimol/B1: 2.13469	Sterimol/B2: 2.20875	Sterimol/B3: 3.98101
Sterimol/B4: 5.04965	Sterimol/L: 14.2695

Surface and Volume Properties
Accessible surface: 438.794	Positive charged surface: 220.059	Negative charged surface: 202.129	Volume: 220.5
Hydrophobic surface: 366.449	Hydrophilic surface: 72.345

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.