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MMsINC code: MMs00397412

Type: Tautomer
Formula: C₁₄H₂₀N₄O₂

SMILES:

O=C(NN\C(=C\C(=O)Nc1ncccc1)\C)CCCC

InChI:

InChI=1/C14H20N4O2/c1-3-4-8-13(19)18-17-11(2)10-14(20)16-12-7-5-6-9-15-12/h5-7,9-10,17H,3-4,8H2,1-2H3,(H,18,19)(H,15,16,20)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.754 kcal/mol

Physical Properties
Molecular Weight: 276.34 g/mol	logS: -2.32825	SlogP: 1.7349	Reactive groups: 0

Topological Properties
Globularity: 0.00953984	Sterimol/B1: 2.39918	Sterimol/B2: 2.45557	Sterimol/B3: 3.6034
Sterimol/B4: 6.24392	Sterimol/L: 19.5201

Surface and Volume Properties
Accessible surface: 564.981	Positive charged surface: 388.008	Negative charged surface: 176.972	Volume: 273.25
Hydrophobic surface: 426.251	Hydrophilic surface: 138.73

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs00397411
ASINEX-ZINC04894824