MMsINC Database Search


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MMsINC code: MMs01266117

Type: Neutral
Formula: C₁₄H₁₀N₂O₃

SMILES:

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

InChI:

InChI=1/C14H10N2O3/c1-9-7-13(17)19-12-8-10(3-4-11(9)12)18-14-15-5-2-6-16-14/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3211 kcal/mol

Physical Properties
Molecular Weight: 254.245 g/mol	logS: -4.38871	SlogP: 2.5912	Reactive groups: 0

Topological Properties
Globularity: 0.07108	Sterimol/B1: 3.03743	Sterimol/B2: 3.18444	Sterimol/B3: 3.88413
Sterimol/B4: 6.2762	Sterimol/L: 14.3815

Surface and Volume Properties
Accessible surface: 463.164	Positive charged surface: 284.624	Negative charged surface: 178.54	Volume: 230
Hydrophobic surface: 365.583	Hydrophilic surface: 97.581

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.