MMsINC Database Search


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MMsINC code: MMs03283319

Type: Neutral
Formula: C₁₉H₁₈N₆

SMILES:

n1c(N)c(N=Nc2cc3c4c(n(c3cc2)CC)cccc4)ccc1N

InChI:

InChI=1/C19H18N6/c1-2-25-16-6-4-3-5-13(16)14-11-12(7-9-17(14)25)23-24-15-8-10-18(20)22-19(15)21/h3-11H,2H2,1H3,(H4,20,21,22)/b24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4212 kcal/mol

Physical Properties
Molecular Weight: 330.395 g/mol	logS: -4.44162	SlogP: 5.0556	Reactive groups: 0

Topological Properties
Globularity: 0.0102967	Sterimol/B1: 2.04431	Sterimol/B2: 2.41676	Sterimol/B3: 3.435
Sterimol/B4: 8.31153	Sterimol/L: 18.275

Surface and Volume Properties
Accessible surface: 592.393	Positive charged surface: 363.539	Negative charged surface: 218.951	Volume: 321.875
Hydrophobic surface: 411.655	Hydrophilic surface: 180.738

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.