MMsINC Database Search


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MMsINC code: MMs02690689

Type: Neutral
Formula: C₁₈H₁₄N₂O₃

SMILES:

Oc1cc(O)ccc1C(=O)N\N=C\c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H14N2O3/c21-14-8-9-16(17(22)10-14)18(23)20-19-11-13-6-3-5-12-4-1-2-7-15(12)13/h1-11,21-22H,(H,20,23)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.405 kcal/mol

Physical Properties
Molecular Weight: 306.321 g/mol	logS: -4.69213	SlogP: 3.0149	Reactive groups: 0

Topological Properties
Globularity: 0.00188433	Sterimol/B1: 2.18999	Sterimol/B2: 2.24589	Sterimol/B3: 2.47971
Sterimol/B4: 7.45598	Sterimol/L: 17.1524

Surface and Volume Properties
Accessible surface: 546.061	Positive charged surface: 306.046	Negative charged surface: 228.944	Volume: 286.75
Hydrophobic surface: 390.807	Hydrophilic surface: 155.254

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.