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MMsINC code: MMs00700121

Type: Neutral
Formula: C₁₉H₁₆N₆

SMILES:

[nH]1c2c(cc(cc2)C)c2nnc(nc12)N\N=C\C=C\c1ccccc1

InChI:

InChI=1/C19H16N6/c1-13-9-10-16-15(12-13)17-18(21-16)22-19(25-23-17)24-20-11-5-8-14-6-3-2-4-7-14/h2-12H,1H3,(H2,21,22,24,25)/b8-5+,20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2901 kcal/mol

Physical Properties
Molecular Weight: 328.379 g/mol	logS: -6.35395	SlogP: 3.92562	Reactive groups: 0

Topological Properties
Globularity: 0.00109617	Sterimol/B1: 2.10374	Sterimol/B2: 2.30736	Sterimol/B3: 2.51216
Sterimol/B4: 6.81328	Sterimol/L: 21.2759

Surface and Volume Properties
Accessible surface: 627.064	Positive charged surface: 350.534	Negative charged surface: 270.901	Volume: 316.5
Hydrophobic surface: 474.678	Hydrophilic surface: 152.386

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: no related molecules available.