MMsINC Database Search


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MMsINC code: MMs02105388

Type: Neutral
Formula: C₁₃H₉N₃O

SMILES:

o1cccc1-c1nc(ncc1)-c1ncccc1

InChI:

InChI=1/C13H9N3O/c1-2-7-14-11(4-1)13-15-8-6-10(16-13)12-5-3-9-17-12/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5289 kcal/mol

Physical Properties
Molecular Weight: 223.235 g/mol	logS: -3.64669	SlogP: 2.7986	Reactive groups: 0

Topological Properties
Globularity: 2.50557e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09846	Sterimol/B3: 4.60446
Sterimol/B4: 5.25766	Sterimol/L: 14.373

Surface and Volume Properties
Accessible surface: 439.033	Positive charged surface: 268.176	Negative charged surface: 170.857	Volume: 212.5
Hydrophobic surface: 389.336	Hydrophilic surface: 49.697

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.