MMsINC Database Search


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MMsINC code: MMs00097418

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

o1c2c(nc1CCc1ccc(N)cc1)cccc2

InChI:

InChI=1/C15H14N2O/c16-12-8-5-11(6-9-12)7-10-15-17-13-3-1-2-4-14(13)18-15/h1-6,8-9H,7,10,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0395 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.43199	SlogP: 3.19514	Reactive groups: 0

Topological Properties
Globularity: 0.015643	Sterimol/B1: 2.52443	Sterimol/B2: 2.92242	Sterimol/B3: 3.25595
Sterimol/B4: 4.65749	Sterimol/L: 16.5831

Surface and Volume Properties
Accessible surface: 492.986	Positive charged surface: 301.094	Negative charged surface: 191.892	Volume: 236.5
Hydrophobic surface: 386.97	Hydrophilic surface: 106.016

Pharmacophoric Properties
Hydrogen bond donors: 1	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.