MMsINC Database Search


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MMsINC code: MMs03077126

Type: Neutral
Formula: C₁₉H₁₈N₆O

SMILES:

O(C)c1ccc2c(cccc2)c1CNc1cc2c(nc(nc2N)N)nc1

InChI:

InChI=1/C19H18N6O/c1-26-16-7-6-11-4-2-3-5-13(11)15(16)10-22-12-8-14-17(20)24-19(21)25-18(14)23-9-12/h2-9,22H,10H2,1H3,(H4,20,21,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9191 kcal/mol

Physical Properties
Molecular Weight: 346.394 g/mol	logS: -5.96072	SlogP: 3.2295	Reactive groups: 0

Topological Properties
Globularity: 0.0896267	Sterimol/B1: 2.3219	Sterimol/B2: 3.85162	Sterimol/B3: 4.69175
Sterimol/B4: 9.5946	Sterimol/L: 17.1499

Surface and Volume Properties
Accessible surface: 601.773	Positive charged surface: 408.96	Negative charged surface: 177.442	Volume: 325.5
Hydrophobic surface: 378.256	Hydrophilic surface: 223.517

Pharmacophoric Properties
Hydrogen bond donors: 3	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.