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MMsINC code: MMs01945306

Type: Neutral
Formula: C₁₉H₁₆N₆O

SMILES:

Oc1cc(ccc1)\C=N\Nc1ncnc2n(cnc12)Cc1ccccc1

InChI:

InChI=1/C19H16N6O/c26-16-8-4-7-15(9-16)10-23-24-18-17-19(21-12-20-18)25(13-22-17)11-14-5-2-1-3-6-14/h1-10,12-13,26H,11H2,(H,20,21,24)/b23-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9704 kcal/mol

Physical Properties
Molecular Weight: 344.378 g/mol	logS: -4.70519	SlogP: 3.2926	Reactive groups: 0

Topological Properties
Globularity: 0.0460171	Sterimol/B1: 2.34207	Sterimol/B2: 3.37009	Sterimol/B3: 5.60762
Sterimol/B4: 5.6881	Sterimol/L: 18.9068

Surface and Volume Properties
Accessible surface: 623.595	Positive charged surface: 410.132	Negative charged surface: 213.463	Volume: 329.375
Hydrophobic surface: 437.515	Hydrophilic surface: 186.08

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.