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MMsINC code: MMs02129369

Type: Neutral
Formula: C₁₃H₁₀N₂O₂

SMILES:

O=C(\C=C(\O)/c1cccnc1)c1cccnc1

InChI:

InChI=1/C13H10N2O2/c16-12(10-3-1-5-14-8-10)7-13(17)11-4-2-6-15-9-11/h1-9,16H/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9989 kcal/mol

Physical Properties
Molecular Weight: 226.235 g/mol	logS: -1.12131	SlogP: 2.2584	Reactive groups: 1

Topological Properties
Globularity: 0.000685666	Sterimol/B1: 2.097	Sterimol/B2: 2.33877	Sterimol/B3: 3.86781
Sterimol/B4: 3.92927	Sterimol/L: 14.6151

Surface and Volume Properties
Accessible surface: 429.998	Positive charged surface: 282.386	Negative charged surface: 147.612	Volume: 212.625
Hydrophobic surface: 340.806	Hydrophilic surface: 89.192

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

MMs02129370
MAYBRIDGE-ZINC00084308