MMsINC Database Search


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MMsINC code: MMs02794753

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O(C(C)C)c1ccc(Nc2ncnc(c2)-c2ccccc2)cc1

InChI:

InChI=1/C19H19N3O/c1-14(2)23-17-10-8-16(9-11-17)22-19-12-18(20-13-21-19)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2361 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -5.3193	SlogP: 4.6744	Reactive groups: 0

Topological Properties
Globularity: 0.0149455	Sterimol/B1: 2.38395	Sterimol/B2: 2.99652	Sterimol/B3: 3.56845
Sterimol/B4: 5.80645	Sterimol/L: 19.6952

Surface and Volume Properties
Accessible surface: 591.853	Positive charged surface: 367.908	Negative charged surface: 218.375	Volume: 309.75
Hydrophobic surface: 467.505	Hydrophilic surface: 124.348

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.