MMsINC Database Search


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MMsINC code: MMs00875593

Type: Neutral
Formula: C₂₀H₂₂N₆O

SMILES:

O(C)c1ccc(cc1)CN1CNC(=NC1)Nc1nc(c2c(n1)cccc2)C

InChI:

InChI=1/C20H22N6O/c1-14-17-5-3-4-6-18(17)24-20(23-14)25-19-21-12-26(13-22-19)11-15-7-9-16(27-2)10-8-15/h3-10H,11-13H2,1-2H3,(H2,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2626 kcal/mol

Physical Properties
Molecular Weight: 362.437 g/mol	logS: -4.46364	SlogP: 3.00152	Reactive groups: 0

Topological Properties
Globularity: 0.0493818	Sterimol/B1: 3.09001	Sterimol/B2: 4.20479	Sterimol/B3: 5.46554
Sterimol/B4: 6.27465	Sterimol/L: 16.2848

Surface and Volume Properties
Accessible surface: 640.604	Positive charged surface: 457.917	Negative charged surface: 177.376	Volume: 350
Hydrophobic surface: 509.713	Hydrophilic surface: 130.891

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.