MMsINC Database Search


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MMsINC code: MMs03204824

Type: Neutral
Formula: C₁₃H₁₂N₄

SMILES:

[nH]1c2cc(ccc2nc1N)-c1ccc(N)cc1

InChI:

InChI=1/C13H12N4/c14-10-4-1-8(2-5-10)9-3-6-11-12(7-9)17-13(15)16-11/h1-7H,14H2,(H3,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3157 kcal/mol

Physical Properties
Molecular Weight: 224.267 g/mol	logS: -4.27446	SlogP: 2.3943	Reactive groups: 0

Topological Properties
Globularity: 5.33145e-07	Sterimol/B1: 2.09982	Sterimol/B2: 2.10254	Sterimol/B3: 3.3244
Sterimol/B4: 5.13284	Sterimol/L: 15.3115

Surface and Volume Properties
Accessible surface: 441.502	Positive charged surface: 266.146	Negative charged surface: 164.284	Volume: 216.25
Hydrophobic surface: 243.013	Hydrophilic surface: 198.489

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.