MMsINC Database Search


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MMsINC code: MMs00004208

Type: Neutral
Formula: C₁₄H₁₁NO

SMILES:

o1c2c(nc1C)cc(cc2)-c1ccccc1

InChI:

InChI=1/C14H11NO/c1-10-15-13-9-12(7-8-14(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)=57.662 kcal/mol

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

Topological Properties
Globularity: 0.00476424	Sterimol/B1: 2.09949	Sterimol/B2: 2.51198	Sterimol/B3: 3.43991
Sterimol/B4: 5.2407	Sterimol/L: 14.6765

Surface and Volume Properties
Accessible surface: 431.495	Positive charged surface: 220.645	Negative charged surface: 199.779	Volume: 210.5
Hydrophobic surface: 380.05	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.