MMsINC Database Search


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MMsINC code: MMs02818203

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

O(C)c1cc2c(cc1OC)ccc1c2cncc1

InChI:

InChI=1/C15H13NO2/c1-17-14-7-11-4-3-10-5-6-16-9-13(10)12(11)8-15(14)18-2/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1375 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.98326	SlogP: 3.4052	Reactive groups: 0

Topological Properties
Globularity: 0.0119633	Sterimol/B1: 2.37335	Sterimol/B2: 2.38275	Sterimol/B3: 3.01149
Sterimol/B4: 7.42762	Sterimol/L: 13.888

Surface and Volume Properties
Accessible surface: 451.973	Positive charged surface: 325.648	Negative charged surface: 103.856	Volume: 235.5
Hydrophobic surface: 418.79	Hydrophilic surface: 33.183

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.