MMsINC Database Search


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MMsINC code: MMs00095597

Type: Neutral
Formula: C₁₄H₁₄N₄

SMILES:

[nH]1c2cc(C)c(N)cc2nc1-c1ccc(N)cc1

InChI:

InChI=1/C14H14N4/c1-8-6-12-13(7-11(8)16)18-14(17-12)9-2-4-10(15)5-3-9/h2-7H,15-16H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4678 kcal/mol

Physical Properties
Molecular Weight: 238.294 g/mol	logS: -4.09247	SlogP: 2.70272	Reactive groups: 0

Topological Properties
Globularity: 0.00298736	Sterimol/B1: 2.10094	Sterimol/B2: 2.51182	Sterimol/B3: 2.5957
Sterimol/B4: 5.32074	Sterimol/L: 15.6449

Surface and Volume Properties
Accessible surface: 470.711	Positive charged surface: 295.332	Negative charged surface: 175.379	Volume: 232.375
Hydrophobic surface: 324.185	Hydrophilic surface: 146.526

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.