MMsINC Database Search


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MMsINC code: MMs01751908

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

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

InChI:

InChI=1/C17H20N4O/c1-4-21-17-13(10-12-7-5-6-8-14(12)18-17)16(20-21)19-15(22)9-11(2)3/h5-8,10-11H,4,9H2,1-3H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3732 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -5.46734	SlogP: 3.8554	Reactive groups: 0

Topological Properties
Globularity: 0.028104	Sterimol/B1: 2.5351	Sterimol/B2: 2.65926	Sterimol/B3: 3.44633
Sterimol/B4: 9.13641	Sterimol/L: 17.2313

Surface and Volume Properties
Accessible surface: 576.946	Positive charged surface: 385.456	Negative charged surface: 180.107	Volume: 297.5
Hydrophobic surface: 444.607	Hydrophilic surface: 132.339

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.