MMsINC Database Search


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MMsINC code: MMs01527555

Type: Neutral
Formula: C₁₉H₁₆N₆O

SMILES:

O=C(NN)c1c2c(nc(c1)-c1cccnc1)n(nc2C)-c1ccccc1

InChI:

InChI=1/C19H16N6O/c1-12-17-15(19(26)23-20)10-16(13-6-5-9-21-11-13)22-18(17)25(24-12)14-7-3-2-4-8-14/h2-11H,20H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.903 kcal/mol

Physical Properties
Molecular Weight: 344.378 g/mol	logS: -5.04687	SlogP: 2.39442	Reactive groups: 0

Topological Properties
Globularity: 0.0295708	Sterimol/B1: 2.3976	Sterimol/B2: 2.53074	Sterimol/B3: 3.2016
Sterimol/B4: 11.9981	Sterimol/L: 15.6428

Surface and Volume Properties
Accessible surface: 582.881	Positive charged surface: 353.842	Negative charged surface: 217.501	Volume: 324.375
Hydrophobic surface: 431.717	Hydrophilic surface: 151.164

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.