MMsINC Database Search


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MMsINC code: MMs01747879

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7689 kcal/mol

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

Topological Properties
Globularity: 0.0452053	Sterimol/B1: 3.08269	Sterimol/B2: 3.47534	Sterimol/B3: 5.42364
Sterimol/B4: 7.44649	Sterimol/L: 15.9079

Surface and Volume Properties
Accessible surface: 565.967	Positive charged surface: 373.947	Negative charged surface: 180.945	Volume: 296.75
Hydrophobic surface: 434.971	Hydrophilic surface: 130.996

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.