MMsINC Database Search


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MMsINC code: MMs01905780

Type: Neutral
Formula: C₁₉H₁₆N₆O

SMILES:

O=C(NNc1ncnc2n(ncc12)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H16N6O/c1-13-7-9-14(10-8-13)19(26)24-23-17-16-11-22-25(18(16)21-12-20-17)15-5-3-2-4-6-15/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)=110.266 kcal/mol

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

Topological Properties
Globularity: 0.00660697	Sterimol/B1: 2.5477	Sterimol/B2: 2.84074	Sterimol/B3: 3.38781
Sterimol/B4: 5.48834	Sterimol/L: 20.8799

Surface and Volume Properties
Accessible surface: 615.901	Positive charged surface: 362.227	Negative charged surface: 247.766	Volume: 324.75
Hydrophobic surface: 484.3	Hydrophilic surface: 131.601

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.