MMsINC Database Search


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MMsINC code: MMs02033244

Type: Neutral
Formula: C₁₇H₂₀N₆O

SMILES:

O1CCN(CC1)c1nc(nc2n(ncc12)C)Nc1cc(ccc1)C

InChI:

InChI=1/C17H20N6O/c1-12-4-3-5-13(10-12)19-17-20-15-14(11-18-22(15)2)16(21-17)23-6-8-24-9-7-23/h3-5,10-11H,6-9H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.183 kcal/mol

Physical Properties
Molecular Weight: 324.388 g/mol	logS: -4.4551	SlogP: 2.61112	Reactive groups: 0

Topological Properties
Globularity: 0.0387275	Sterimol/B1: 2.50478	Sterimol/B2: 3.16083	Sterimol/B3: 3.78158
Sterimol/B4: 8.27795	Sterimol/L: 16.1801

Surface and Volume Properties
Accessible surface: 573.378	Positive charged surface: 447.315	Negative charged surface: 122.029	Volume: 311.25
Hydrophobic surface: 485.163	Hydrophilic surface: 88.215

Pharmacophoric Properties
Hydrogen bond donors: 1	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.