MMsINC Database Search


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MMsINC code: MMs03449220

Type: Neutral
Formula: C₁₉H₂₀N₆O

SMILES:

O=C(N)c1ccc(nc1)Nc1nc(Nc2c(cc(cc2C)C)C)ccn1

InChI:

InChI=1/C19H20N6O/c1-11-8-12(2)17(13(3)9-11)23-16-6-7-21-19(25-16)24-15-5-4-14(10-22-15)18(20)26/h4-10H,1-3H3,(H2,20,26)(H2,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1673 kcal/mol

Physical Properties
Molecular Weight: 348.41 g/mol	logS: -4.54148	SlogP: 3.38296	Reactive groups: 0

Topological Properties
Globularity: 0.0694149	Sterimol/B1: 2.6232	Sterimol/B2: 3.50684	Sterimol/B3: 5.36731
Sterimol/B4: 5.59141	Sterimol/L: 19.5403

Surface and Volume Properties
Accessible surface: 616.684	Positive charged surface: 423.936	Negative charged surface: 192.749	Volume: 336.375
Hydrophobic surface: 433.842	Hydrophilic surface: 182.842

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.