MMsINC Database Search


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MMsINC code: MMs01073827

Type: Neutral
Formula: C₁₃H₁₁N₃O₂

SMILES:

Oc1ccccc1\C=N\NC(=O)c1ncccc1

InChI:

InChI=1/C13H11N3O2/c17-12-7-2-1-5-10(12)9-15-16-13(18)11-6-3-4-8-14-11/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)=87.5578 kcal/mol

Physical Properties
Molecular Weight: 241.25 g/mol	logS: -2.07098	SlogP: 1.5511	Reactive groups: 0

Topological Properties
Globularity: 0.00136442	Sterimol/B1: 2.14698	Sterimol/B2: 2.1685	Sterimol/B3: 2.9577
Sterimol/B4: 4.84142	Sterimol/L: 16.4084

Surface and Volume Properties
Accessible surface: 476.095	Positive charged surface: 295.604	Negative charged surface: 180.491	Volume: 227.25
Hydrophobic surface: 351.271	Hydrophilic surface: 124.824

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: no related molecules available.