MMsINC Database Search


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MMsINC code: MMs02448764

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C1Nc2c(cccc2)C1C\C(=N/N)\c1ccccc1

InChI:

InChI=1/C16H15N3O/c17-19-15(11-6-2-1-3-7-11)10-13-12-8-4-5-9-14(12)18-16(13)20/h1-9,13H,10,17H2,(H,18,20)/b19-15-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.742 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.80726	SlogP: 2.4754	Reactive groups: 0

Topological Properties
Globularity: 0.0915141	Sterimol/B1: 2.58944	Sterimol/B2: 2.98146	Sterimol/B3: 3.94545
Sterimol/B4: 6.23387	Sterimol/L: 14.8744

Surface and Volume Properties
Accessible surface: 492.953	Positive charged surface: 300.302	Negative charged surface: 192.651	Volume: 258.75
Hydrophobic surface: 370.564	Hydrophilic surface: 122.389

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.