MMsINC Database Search


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MMsINC code: MMs02662477

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

o1c2c(nc1NCC(=O)c1ccccc1)cccc2

InChI:

InChI=1/C15H12N2O2/c18-13(11-6-2-1-3-7-11)10-16-15-17-12-8-4-5-9-14(12)19-15/h1-9H,10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4869 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -4.51234	SlogP: 3.1226	Reactive groups: 0

Topological Properties
Globularity: 0.0027911	Sterimol/B1: 2.37425	Sterimol/B2: 2.37584	Sterimol/B3: 3.2637
Sterimol/B4: 5.06955	Sterimol/L: 16.795

Surface and Volume Properties
Accessible surface: 490.941	Positive charged surface: 275.752	Negative charged surface: 215.189	Volume: 242.25
Hydrophobic surface: 387.087	Hydrophilic surface: 103.854

Pharmacophoric Properties
Hydrogen bond donors: 1	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.