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MMsINC code: MMs02046150

Type: Neutral
Formula: C₁₉H₁₆N₆O

SMILES:

O=C(NNc1ncnc2n(ncc12)-c1ccccc1)c1ccccc1C

InChI:

InChI=1/C19H16N6O/c1-13-7-5-6-10-15(13)19(26)24-23-17-16-11-22-25(18(16)21-12-20-17)14-8-3-2-4-9-14/h2-12H,1H3,(H,24,26)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.336 kcal/mol

Physical Properties
Molecular Weight: 344.378 g/mol	logS: -5.50529	SlogP: 2.88082	Reactive groups: 0

Topological Properties
Globularity: 0.00700047	Sterimol/B1: 2.08926	Sterimol/B2: 2.56641	Sterimol/B3: 2.76863
Sterimol/B4: 6.83618	Sterimol/L: 19.7444

Surface and Volume Properties
Accessible surface: 596.623	Positive charged surface: 362.634	Negative charged surface: 228.738	Volume: 324.25
Hydrophobic surface: 479.791	Hydrophilic surface: 116.832

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.