MMsINC Database Search


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MMsINC code: MMs01265990

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

O1c2cc(Oc3ncccn3)ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C16H12N2O3/c19-15-13-4-1-3-11(13)12-6-5-10(9-14(12)21-15)20-16-17-7-2-8-18-16/h2,5-9H,1,3-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6314 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -4.81884	SlogP: 3.1254	Reactive groups: 0

Topological Properties
Globularity: 0.0619929	Sterimol/B1: 2.61938	Sterimol/B2: 4.32367	Sterimol/B3: 4.37043
Sterimol/B4: 4.79957	Sterimol/L: 15.6032

Surface and Volume Properties
Accessible surface: 494.406	Positive charged surface: 329.546	Negative charged surface: 164.86	Volume: 254.625
Hydrophobic surface: 403.276	Hydrophilic surface: 91.13

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.