MMsINC Database Search


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MMsINC code: MMs01881777

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

O=C(\N=C(/Nc1nc(c2cc(ccc2n1)CC)C)\N)c1ccccc1

InChI:

InChI=1/C19H19N5O/c1-3-13-9-10-16-15(11-13)12(2)21-19(22-16)24-18(20)23-17(25)14-7-5-4-6-8-14/h4-11H,3H2,1-2H3,(H3,20,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7175 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -6.43797	SlogP: 3.06759	Reactive groups: 0

Topological Properties
Globularity: 0.0283567	Sterimol/B1: 2.0128	Sterimol/B2: 3.43333	Sterimol/B3: 3.84073
Sterimol/B4: 8.11397	Sterimol/L: 14.8571

Surface and Volume Properties
Accessible surface: 578.633	Positive charged surface: 363.599	Negative charged surface: 209.913	Volume: 324.625
Hydrophobic surface: 404.677	Hydrophilic surface: 173.956

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.