MMsINC Database Search


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MMsINC code: MMs00486297

Type: Neutral
Formula: C₁₃H₉N₅

SMILES:

n12ncnc1N=CC(C#N)=C2c1cc(ccc1)C

InChI:

InChI=1/C13H9N5/c1-9-3-2-4-10(5-9)12-11(6-14)7-15-13-16-8-17-18(12)13/h2-5,7-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2197 kcal/mol

Physical Properties
Molecular Weight: 235.25 g/mol	logS: -3.98496	SlogP: 1.90269	Reactive groups: 0

Topological Properties
Globularity: 0.152815	Sterimol/B1: 2.38428	Sterimol/B2: 4.778	Sterimol/B3: 4.87504
Sterimol/B4: 5.13118	Sterimol/L: 12.021

Surface and Volume Properties
Accessible surface: 441.367	Positive charged surface: 266.264	Negative charged surface: 175.103	Volume: 221.875
Hydrophobic surface: 250.633	Hydrophilic surface: 190.734

Pharmacophoric Properties
Hydrogen bond donors: 0	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.