MMsINC Database Search


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MMsINC code: MMs00191091

Type: Neutral
Formula: C₁₄H₁₁NO

SMILES:

o1c2cc(ccc2nc1C)-c1ccccc1

InChI:

InChI=1/C14H11NO/c1-10-15-13-8-7-12(9-14(13)16-10)11-5-3-2-4-6-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.424 kcal/mol

Physical Properties
Molecular Weight: 209.248 g/mol	logS: -4.43356	SlogP: 3.80322	Reactive groups: 0

Topological Properties
Globularity: 0.00475642	Sterimol/B1: 2.10167	Sterimol/B2: 2.5119	Sterimol/B3: 3.45064
Sterimol/B4: 5.19701	Sterimol/L: 14.6837

Surface and Volume Properties
Accessible surface: 431.387	Positive charged surface: 220.989	Negative charged surface: 199.326	Volume: 209.375
Hydrophobic surface: 379.942	Hydrophilic surface: 51.445

Pharmacophoric Properties
Hydrogen bond donors: 0	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.