MMsINC Database Search


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MMsINC code: MMs02907022

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

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

InChI:

InChI=1/C19H19N3O/c1-2-12-23-17-10-8-16(9-11-17)22-19-13-18(20-14-21-19)15-6-4-3-5-7-15/h3-11,13-14H,2,12H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6952 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -5.19386	SlogP: 4.676	Reactive groups: 0

Topological Properties
Globularity: 0.0137716	Sterimol/B1: 2.49277	Sterimol/B2: 2.53566	Sterimol/B3: 3.36991
Sterimol/B4: 6.47602	Sterimol/L: 20.4593

Surface and Volume Properties
Accessible surface: 590.801	Positive charged surface: 379.892	Negative charged surface: 205.216	Volume: 308.75
Hydrophobic surface: 488.37	Hydrophilic surface: 102.431

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.