MMsINC Database Search


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MMsINC code: MMs02820180

Type: Neutral
Formula: C₁₆H₁₈N₈O

SMILES:

O=C(N(C)C)c1ccc(NCc2nc3c(nc(nc3N)N)nc2)cc1

InChI:

InChI=1/C16H18N8O/c1-24(2)15(25)9-3-5-10(6-4-9)19-7-11-8-20-14-12(21-11)13(17)22-16(18)23-14/h3-6,8,19H,7H2,1-2H3,(H4,17,18,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6245 kcal/mol

Physical Properties
Molecular Weight: 338.375 g/mol	logS: -2.93618	SlogP: 1.1645	Reactive groups: 0

Topological Properties
Globularity: 0.0374435	Sterimol/B1: 3.38383	Sterimol/B2: 3.45447	Sterimol/B3: 3.94404
Sterimol/B4: 4.81058	Sterimol/L: 19.8505

Surface and Volume Properties
Accessible surface: 606.196	Positive charged surface: 458.284	Negative charged surface: 147.912	Volume: 311.5
Hydrophobic surface: 323.134	Hydrophilic surface: 283.062

Pharmacophoric Properties
Hydrogen bond donors: 3	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.