MMsINC Database Search


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MMsINC code: MMs02049723

Type: Neutral
Formula: C₁₆H₂₀N₆O

SMILES:

OCCCNc1nc(NCc2ccccc2)c2c(n1)n(nc2)C

InChI:

InChI=1/C16H20N6O/c1-22-15-13(11-19-22)14(18-10-12-6-3-2-4-7-12)20-16(21-15)17-8-5-9-23/h2-4,6-7,11,23H,5,8-10H2,1H3,(H2,17,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8608 kcal/mol

Physical Properties
Molecular Weight: 312.377 g/mol	logS: -3.50202	SlogP: 2.3953	Reactive groups: 0

Topological Properties
Globularity: 0.0604719	Sterimol/B1: 2.4177	Sterimol/B2: 3.61806	Sterimol/B3: 3.61812
Sterimol/B4: 12.126	Sterimol/L: 15.2995

Surface and Volume Properties
Accessible surface: 607.719	Positive charged surface: 457.39	Negative charged surface: 144.769	Volume: 304.75
Hydrophobic surface: 464.422	Hydrophilic surface: 143.297

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.