MMsINC Database Search


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MMsINC code: MMs02102358

Type: Neutral
Formula: C₂₁H₁₉N₅O₂

SMILES:

O(C)c1ccc(cc1)-c1cc2c(nc1-c1ccc(OC)cc1)nc(nc2N)N

InChI:

InChI=1/C21H19N5O2/c1-27-14-7-3-12(4-8-14)16-11-17-19(22)25-21(23)26-20(17)24-18(16)13-5-9-15(28-2)10-6-13/h3-11H,1-2H3,(H4,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.473 kcal/mol

Physical Properties
Molecular Weight: 373.416 g/mol	logS: -7.39042	SlogP: 3.5404	Reactive groups: 0

Topological Properties
Globularity: 0.0486085	Sterimol/B1: 2.22901	Sterimol/B2: 2.48332	Sterimol/B3: 4.13902
Sterimol/B4: 8.8857	Sterimol/L: 16.2798

Surface and Volume Properties
Accessible surface: 612.85	Positive charged surface: 432.33	Negative charged surface: 169.826	Volume: 347.375
Hydrophobic surface: 387.89	Hydrophilic surface: 224.96

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.