MMsINC Database Search


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MMsINC code: MMs02297219

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

o1c2c(nc1Cc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C15H13NO2/c1-17-12-8-6-11(7-9-12)10-15-16-13-4-2-3-5-14(13)18-15/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0926 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.70002	SlogP: 3.42717	Reactive groups: 0

Topological Properties
Globularity: 0.112102	Sterimol/B1: 2.3137	Sterimol/B2: 2.74521	Sterimol/B3: 4.71946
Sterimol/B4: 5.66784	Sterimol/L: 14.7788

Surface and Volume Properties
Accessible surface: 478.914	Positive charged surface: 311.814	Negative charged surface: 167.1	Volume: 236.5
Hydrophobic surface: 431.054	Hydrophilic surface: 47.86

Pharmacophoric Properties
Hydrogen bond donors: 0	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.