MMsINC Database Search


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MMsINC code: MMs01969867

Type: Neutral
Formula: C₁₄H₁₆N₄O₂

SMILES:

o1c2c(ncnc2NCCOC)c2c1nc(cc2C)C

InChI:

InChI=1/C14H16N4O2/c1-8-6-9(2)18-14-10(8)11-12(20-14)13(17-7-16-11)15-4-5-19-3/h6-7H,4-5H2,1-3H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6355 kcal/mol

Physical Properties
Molecular Weight: 272.308 g/mol	logS: -4.09258	SlogP: 2.44614	Reactive groups: 0

Topological Properties
Globularity: 0.0205124	Sterimol/B1: 2.77058	Sterimol/B2: 3.09657	Sterimol/B3: 3.72669
Sterimol/B4: 7.21694	Sterimol/L: 15.5171

Surface and Volume Properties
Accessible surface: 529.425	Positive charged surface: 417.034	Negative charged surface: 106.853	Volume: 257.375
Hydrophobic surface: 397.789	Hydrophilic surface: 131.636

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.