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MMsINC code: MMs00853965

Type: Neutral
Formula: C₁₉H₁₅N₅O₂

SMILES:

OC(=O)c1cc(Nc2ncnc3n(ncc23)Cc2ccccc2)ccc1

InChI:

InChI=1/C19H15N5O2/c25-19(26)14-7-4-8-15(9-14)23-17-16-10-22-24(18(16)21-12-20-17)11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,25,26)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8263 kcal/mol

Physical Properties
Molecular Weight: 345.362 g/mol	logS: -4.89785	SlogP: 3.5828	Reactive groups: 0

Topological Properties
Globularity: 0.0587389	Sterimol/B1: 2.42885	Sterimol/B2: 3.4324	Sterimol/B3: 5.20011
Sterimol/B4: 6.40646	Sterimol/L: 16.3957

Surface and Volume Properties
Accessible surface: 593.648	Positive charged surface: 376.453	Negative charged surface: 211.627	Volume: 320.875
Hydrophobic surface: 417.049	Hydrophilic surface: 176.599

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00853966
CHEMDIV-ZINC00486119