MMsINC Database Search


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MMsINC code: MMs02919204

Type: Neutral
Formula: C₁₄H₁₆N₄O₂

SMILES:

O=C(Nc1ccccc1C(=O)N)c1cn(nc1C)CC

InChI:

InChI=1/C14H16N4O2/c1-3-18-8-11(9(2)17-18)14(20)16-12-7-5-4-6-10(12)13(15)19/h4-8H,3H2,1-2H3,(H2,15,19)(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3839 kcal/mol

Physical Properties
Molecular Weight: 272.308 g/mol	logS: -2.57764	SlogP: 1.82902	Reactive groups: 0

Topological Properties
Globularity: 0.0304542	Sterimol/B1: 2.3774	Sterimol/B2: 3.53968	Sterimol/B3: 3.8254
Sterimol/B4: 6.6511	Sterimol/L: 15.0967

Surface and Volume Properties
Accessible surface: 510.088	Positive charged surface: 327.372	Negative charged surface: 182.715	Volume: 259.875
Hydrophobic surface: 343.862	Hydrophilic surface: 166.226

Pharmacophoric Properties
Hydrogen bond donors: 2	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.