MMsINC Database Search


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MMsINC code: MMs02099166

Type: Neutral
Formula: C₁₁H₉N₃O₂

SMILES:

O1c2cc(ccc2OC1)-c1nc(ncc1)N

InChI:

InChI=1/C11H9N3O2/c12-11-13-4-3-8(14-11)7-1-2-9-10(5-7)16-6-15-9/h1-5H,6H2,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0793 kcal/mol

Physical Properties
Molecular Weight: 215.212 g/mol	logS: -2.96064	SlogP: 1.4545	Reactive groups: 0

Topological Properties
Globularity: 0.00793934	Sterimol/B1: 2.32003	Sterimol/B2: 2.50119	Sterimol/B3: 2.65954
Sterimol/B4: 5.89054	Sterimol/L: 12.9545

Surface and Volume Properties
Accessible surface: 405.352	Positive charged surface: 274.789	Negative charged surface: 125.027	Volume: 191.375
Hydrophobic surface: 240.014	Hydrophilic surface: 165.338

Pharmacophoric Properties
Hydrogen bond donors: 1	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.