MMsINC Database Search


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MMsINC code: MMs01265988

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

O1c2c(ccc(Oc3ncccn3)c2)C(=CC1=O)CCC

InChI:

InChI=1/C16H14N2O3/c1-2-4-11-9-15(19)21-14-10-12(5-6-13(11)14)20-16-17-7-3-8-18-16/h3,5-10H,2,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9804 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -5.41915	SlogP: 3.3714	Reactive groups: 0

Topological Properties
Globularity: 0.0550684	Sterimol/B1: 2.41337	Sterimol/B2: 3.34751	Sterimol/B3: 3.5277
Sterimol/B4: 7.58176	Sterimol/L: 15.9152

Surface and Volume Properties
Accessible surface: 515.081	Positive charged surface: 330.454	Negative charged surface: 184.627	Volume: 265.5
Hydrophobic surface: 395.1	Hydrophilic surface: 119.981

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.