MMsINC Database Search


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MMsINC code: MMs00118937

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

o1c2c(nc1-c1cc(N)ccc1O)cc(cc2)CC

InChI:

InChI=1/C15H14N2O2/c1-2-9-3-6-14-12(7-9)17-15(19-14)11-8-10(16)4-5-13(11)18/h3-8,18H,2,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1194 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -5.04862	SlogP: 3.34497	Reactive groups: 0

Topological Properties
Globularity: 0.017793	Sterimol/B1: 2.07553	Sterimol/B2: 3.47021	Sterimol/B3: 3.72783
Sterimol/B4: 5.16987	Sterimol/L: 15.8658

Surface and Volume Properties
Accessible surface: 490.423	Positive charged surface: 320.541	Negative charged surface: 169.881	Volume: 242.875
Hydrophobic surface: 330.22	Hydrophilic surface: 160.203

Pharmacophoric Properties
Hydrogen bond donors: 2	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.