MMsINC Database Search


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MMsINC code: MMs01889056

Type: Neutral
Formula: C₁₆H₂₂N₆O

SMILES:

O(C)c1cc2c(nc(nc2C)NC=2NCN(CN=2)CCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.33899 kcal/mol

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

Topological Properties
Globularity: 0.0202088	Sterimol/B1: 2.83422	Sterimol/B2: 3.00724	Sterimol/B3: 3.46535
Sterimol/B4: 7.7869	Sterimol/L: 16.8247

Surface and Volume Properties
Accessible surface: 579.811	Positive charged surface: 451.04	Negative charged surface: 124.112	Volume: 307.75
Hydrophobic surface: 430.77	Hydrophilic surface: 149.041

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.