MMsINC Database Search


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MMsINC code: MMs02069585

Type: Neutral
Formula: C₁₃H₉N₃O

SMILES:

O=C(N)c1c2nc3c(nc2ccc1)cccc3

InChI:

InChI=1/C13H9N3O/c14-13(17)8-4-3-7-11-12(8)16-10-6-2-1-5-9(10)15-11/h1-7H,(H2,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9339 kcal/mol

Physical Properties
Molecular Weight: 223.235 g/mol	logS: -2.75168	SlogP: 1.8819	Reactive groups: 0

Topological Properties
Globularity: 1.84694e-07	Sterimol/B1: 2.09749	Sterimol/B2: 2.09835	Sterimol/B3: 4.43416
Sterimol/B4: 4.86393	Sterimol/L: 12.6085

Surface and Volume Properties
Accessible surface: 412.529	Positive charged surface: 232.71	Negative charged surface: 179.819	Volume: 207.625
Hydrophobic surface: 271.935	Hydrophilic surface: 140.594

Pharmacophoric Properties
Hydrogen bond donors: 1	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.