MMsINC Database Search


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MMsINC code: MMs03077071

Type: Neutral
Formula: C₁₆H₁₈N₆O

SMILES:

O(C)c1ccc(N(Cc2nc3c(nc(nc3N)N)cc2)C)cc1

InChI:

InChI=1/C16H18N6O/c1-22(11-4-6-12(23-2)7-5-11)9-10-3-8-13-14(19-10)15(17)21-16(18)20-13/h3-8H,9H2,1-2H3,(H4,17,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8954 kcal/mol

Physical Properties
Molecular Weight: 310.361 g/mol	logS: -3.09845	SlogP: 2.1006	Reactive groups: 0

Topological Properties
Globularity: 0.0766766	Sterimol/B1: 2.35767	Sterimol/B2: 3.48197	Sterimol/B3: 4.06419
Sterimol/B4: 7.7457	Sterimol/L: 16.268

Surface and Volume Properties
Accessible surface: 559.292	Positive charged surface: 419.996	Negative charged surface: 139.296	Volume: 296.25
Hydrophobic surface: 340.556	Hydrophilic surface: 218.736

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.