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MMsINC code: MMs00487948

Type: Neutral
Formula: C₁₃H₁₀N₂O₃

SMILES:

Oc1ccc(\N=C\c2cccnc2)cc1C(O)=O

InChI:

InChI=1/C13H10N2O3/c16-12-4-3-10(6-11(12)13(17)18)15-8-9-2-1-5-14-7-9/h1-8,16H,(H,17,18)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.406 kcal/mol

Physical Properties
Molecular Weight: 242.234 g/mol	logS: -1.65893	SlogP: 2.236	Reactive groups: 0

Topological Properties
Globularity: 0.0252874	Sterimol/B1: 2.20919	Sterimol/B2: 3.31193	Sterimol/B3: 4.08501
Sterimol/B4: 4.89916	Sterimol/L: 15.018

Surface and Volume Properties
Accessible surface: 461.577	Positive charged surface: 302.357	Negative charged surface: 159.219	Volume: 223.25
Hydrophobic surface: 294.99	Hydrophilic surface: 166.587

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00487949
CHEMBLOCK-ZINC00039045