MMsINC Database Search


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MMsINC code: MMs00914952

Type: Neutral
Formula: C₂₁H₂₄N₆O

SMILES:

O(C)c1ccc(cc1)CN1CNC(=NC1)Nc1nc(c2c(n1)cc(cc2)C)C

InChI:

InChI=1/C21H24N6O/c1-14-4-9-18-15(2)24-21(25-19(18)10-14)26-20-22-12-27(13-23-20)11-16-5-7-17(28-3)8-6-16/h4-10H,11-13H2,1-3H3,(H2,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0983 kcal/mol

Physical Properties
Molecular Weight: 376.464 g/mol	logS: -4.93756	SlogP: 3.30994	Reactive groups: 0

Topological Properties
Globularity: 0.0398531	Sterimol/B1: 3.38831	Sterimol/B2: 4.00178	Sterimol/B3: 5.53927
Sterimol/B4: 6.37791	Sterimol/L: 18.2042

Surface and Volume Properties
Accessible surface: 673.35	Positive charged surface: 484.991	Negative charged surface: 183.048	Volume: 371.375
Hydrophobic surface: 541.521	Hydrophilic surface: 131.829

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.