MMsINC Database Search


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MMsINC code: MMs01951674

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc12)cccc3)CC)C(C)(C)C

InChI:

InChI=1/C17H20N4O/c1-5-21-15-12(10-11-8-6-7-9-13(11)18-15)14(20-21)19-16(22)17(2,3)4/h6-10H,5H2,1-4H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4026 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -4.84044	SlogP: 3.8554	Reactive groups: 0

Topological Properties
Globularity: 0.0503345	Sterimol/B1: 2.50617	Sterimol/B2: 2.88558	Sterimol/B3: 4.32796
Sterimol/B4: 9.48259	Sterimol/L: 15.8628

Surface and Volume Properties
Accessible surface: 560.185	Positive charged surface: 361.645	Negative charged surface: 188.363	Volume: 297.75
Hydrophobic surface: 431.791	Hydrophilic surface: 128.394

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.