MMsINC Database Search


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MMsINC code: MMs01841556

Type: Neutral
Formula: C₁₈H₁₉N₅O₂

SMILES:

O(C)c1ccc(Nc2ncnc(Nc3ccc(OC)cc3)c2N)cc1

InChI:

InChI=1/C18H19N5O2/c1-24-14-7-3-12(4-8-14)22-17-16(19)18(21-11-20-17)23-13-5-9-15(25-2)10-6-13/h3-11H,19H2,1-2H3,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.258 kcal/mol

Physical Properties
Molecular Weight: 337.383 g/mol	logS: -3.97254	SlogP: 3.5632	Reactive groups: 0

Topological Properties
Globularity: 0.0173754	Sterimol/B1: 2.85884	Sterimol/B2: 2.9126	Sterimol/B3: 3.27365
Sterimol/B4: 5.74103	Sterimol/L: 21.2194

Surface and Volume Properties
Accessible surface: 609.663	Positive charged surface: 446.27	Negative charged surface: 163.392	Volume: 319.75
Hydrophobic surface: 470.295	Hydrophilic surface: 139.368

Pharmacophoric Properties
Hydrogen bond donors: 3	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.