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MMsINC code: MMs00445488

Type: Neutral
Formula: C₁₃H₁₁N₃O₂

SMILES:

Oc1ccccc1\C=N\NC(=O)c1ccncc1

InChI:

InChI=1/C13H11N3O2/c17-12-4-2-1-3-11(12)9-15-16-13(18)10-5-7-14-8-6-10/h1-9,17H,(H,16,18)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1609 kcal/mol

Physical Properties
Molecular Weight: 241.25 g/mol	logS: -1.91806	SlogP: 1.5511	Reactive groups: 0

Topological Properties
Globularity: 0.00146846	Sterimol/B1: 2.14518	Sterimol/B2: 2.16633	Sterimol/B3: 2.91674
Sterimol/B4: 4.84209	Sterimol/L: 15.8907

Surface and Volume Properties
Accessible surface: 470.097	Positive charged surface: 302.17	Negative charged surface: 167.927	Volume: 226.625
Hydrophobic surface: 348.813	Hydrophilic surface: 121.284

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

MMs00445489
AURORAFEINCHEMIE-ZINC00002061