MMsINC Database Search


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MMsINC code: MMs00101659

Type: Neutral
Formula: C₁₇H₁₀N₂O₄

SMILES:

o1cccc1-c1nc2cc(ccc2nc1-c1occc1)C(O)=O

InChI:

InChI=1/C17H10N2O4/c20-17(21)10-5-6-11-12(9-10)19-16(14-4-2-8-23-14)15(18-11)13-3-1-7-22-13/h1-9H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7174 kcal/mol

Physical Properties
Molecular Weight: 306.277 g/mol	logS: -4.57874	SlogP: 3.848	Reactive groups: 0

Topological Properties
Globularity: 0.0143426	Sterimol/B1: 2.33791	Sterimol/B2: 2.6258	Sterimol/B3: 2.76969
Sterimol/B4: 8.45149	Sterimol/L: 15.3917

Surface and Volume Properties
Accessible surface: 521.508	Positive charged surface: 274.819	Negative charged surface: 246.689	Volume: 270.875
Hydrophobic surface: 373.216	Hydrophilic surface: 148.292

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00101660
ASINEX-ZINC00260125