MMsINC Database Search


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MMsINC code: MMs02351814

Type: Neutral
Formula: C₁₇H₁₀N₂O₃

SMILES:

O1CC2=C(C=C3N(Cc4c3nc3c(c4)cccc3)C2=O)C1=O

InChI:

InChI=1/C17H10N2O3/c20-16-12-8-22-17(21)11(12)6-14-15-10(7-19(14)16)5-9-3-1-2-4-13(9)18-15/h1-6H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1404 kcal/mol

Physical Properties
Molecular Weight: 290.278 g/mol	logS: -4.0911	SlogP: 2.0513	Reactive groups: 0

Topological Properties
Globularity: 0.00726764	Sterimol/B1: 2.37776	Sterimol/B2: 2.38021	Sterimol/B3: 4.35855
Sterimol/B4: 4.80853	Sterimol/L: 15.2506

Surface and Volume Properties
Accessible surface: 487.344	Positive charged surface: 276.953	Negative charged surface: 204.855	Volume: 258
Hydrophobic surface: 327.666	Hydrophilic surface: 159.678

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.