MMsINC Database Search


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MMsINC code: MMs00017778

Type: Neutral
Formula: C₁₁H₉N₃O₂

SMILES:

Oc1cc(O)ccc1N=Nc1ncccc1

InChI:

InChI=1/C11H9N3O2/c15-8-4-5-9(10(16)7-8)13-14-11-3-1-2-6-12-11/h1-7,15-16H/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0631 kcal/mol

Physical Properties
Molecular Weight: 215.212 g/mol	logS: -1.6069	SlogP: 2.9082	Reactive groups: 0

Topological Properties
Globularity: 0.00412799	Sterimol/B1: 2.20851	Sterimol/B2: 2.22443	Sterimol/B3: 2.90921
Sterimol/B4: 5.30157	Sterimol/L: 14.5537

Surface and Volume Properties
Accessible surface: 433.725	Positive charged surface: 262.417	Negative charged surface: 171.307	Volume: 197
Hydrophobic surface: 312.419	Hydrophilic surface: 121.306

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.