MMsINC Database Search


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MMsINC code: MMs00823800

Type: Neutral
Formula: C₁₉H₁₆N₆

SMILES:

[nH]1c2c(c3nnc(nc13)N\N=C(/C=C/c1ccccc1)\C)cccc2

InChI:

InChI=1/C19H16N6/c1-13(11-12-14-7-3-2-4-8-14)22-24-19-21-18-17(23-25-19)15-9-5-6-10-16(15)20-18/h2-12H,1H3,(H2,20,21,24,25)/b12-11+,22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.83 kcal/mol

Physical Properties
Molecular Weight: 328.379 g/mol	logS: -6.18619	SlogP: 4.0073	Reactive groups: 0

Topological Properties
Globularity: 0.00148474	Sterimol/B1: 1.969	Sterimol/B2: 2.10305	Sterimol/B3: 2.51198
Sterimol/B4: 8.79623	Sterimol/L: 19.8932

Surface and Volume Properties
Accessible surface: 611.65	Positive charged surface: 327.189	Negative charged surface: 278.053	Volume: 319.125
Hydrophobic surface: 489.582	Hydrophilic surface: 122.068

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.