MMsINC Database Search


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MMsINC code: MMs01183087

Type: Neutral
Formula: C₁₂H₉N₃O

SMILES:

o1c2c(nc1-c1cccnc1N)cccc2

InChI:

InChI=1/C12H9N3O/c13-11-8(4-3-7-14-11)12-15-9-5-1-2-6-10(9)16-12/h1-7H,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7001 kcal/mol

Physical Properties
Molecular Weight: 211.224 g/mol	logS: -3.47455	SlogP: 2.472	Reactive groups: 0

Topological Properties
Globularity: 0.0347192	Sterimol/B1: 2.44444	Sterimol/B2: 3.13907	Sterimol/B3: 3.78716
Sterimol/B4: 4.2419	Sterimol/L: 13.6593

Surface and Volume Properties
Accessible surface: 418.172	Positive charged surface: 261.721	Negative charged surface: 156.451	Volume: 196.875
Hydrophobic surface: 305.656	Hydrophilic surface: 112.516

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.