MMsINC Database Search


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MMsINC code: MMs00551974

Type: Neutral
Formula: C₁₅H₁₀N₂O₃

SMILES:

O=C/1Nc2c(cccc2)\C\1=N\c1ccc(cc1)C(O)=O

InChI:

InChI=1/C15H10N2O3/c18-14-13(11-3-1-2-4-12(11)17-14)16-10-7-5-9(6-8-10)15(19)20/h1-8H,(H,19,20)(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8925 kcal/mol

Physical Properties
Molecular Weight: 266.256 g/mol	logS: -3.92875	SlogP: 2.4577	Reactive groups: 0

Topological Properties
Globularity: 0.0841245	Sterimol/B1: 2.69413	Sterimol/B2: 2.93703	Sterimol/B3: 3.97637
Sterimol/B4: 7.31127	Sterimol/L: 13.5842

Surface and Volume Properties
Accessible surface: 465.233	Positive charged surface: 253.611	Negative charged surface: 211.622	Volume: 238.625
Hydrophobic surface: 267.59	Hydrophilic surface: 197.643

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

MMs00551975
CHEMBLOCK-ZINC04458979