MMsINC Database Search


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MMsINC code: MMs01970725

Type: Neutral
Formula: C₁₆H₂₂N₆O

SMILES:

O(C)c1c2nc(nc(c2ccc1)C)NC=1NCN(CN=1)CCC

InChI:

InChI=1/C16H22N6O/c1-4-8-22-9-17-15(18-10-22)21-16-19-11(2)12-6-5-7-13(23-3)14(12)20-16/h5-7H,4,8-10H2,1-3H3,(H2,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.1958 kcal/mol

Physical Properties
Molecular Weight: 314.393 g/mol	logS: -3.22472	SlogP: 1.94492	Reactive groups: 0

Topological Properties
Globularity: 0.0185144	Sterimol/B1: 2.79576	Sterimol/B2: 3.54537	Sterimol/B3: 3.95835
Sterimol/B4: 5.78331	Sterimol/L: 17.6818

Surface and Volume Properties
Accessible surface: 584.462	Positive charged surface: 454.123	Negative charged surface: 124.87	Volume: 308.625
Hydrophobic surface: 437.159	Hydrophilic surface: 147.303

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.