MMsINC Database Search


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MMsINC code: MMs02664615

Type: Neutral
Formula: C₁₃H₈N₄

SMILES:

[nH]1c2cccnc2nc1-c1ccc(cc1)C#N

InChI:

InChI=1/C13H8N4/c14-8-9-3-5-10(6-4-9)12-16-11-2-1-7-15-13(11)17-12/h1-7H,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4028 kcal/mol

Physical Properties
Molecular Weight: 220.235 g/mol	logS: -4.82009	SlogP: 2.49658	Reactive groups: 0

Topological Properties
Globularity: 3.92239e-07	Sterimol/B1: 2.09943	Sterimol/B2: 2.10055	Sterimol/B3: 3.36671
Sterimol/B4: 4.02799	Sterimol/L: 15.7215

Surface and Volume Properties
Accessible surface: 431.118	Positive charged surface: 239.39	Negative charged surface: 191.728	Volume: 212.375
Hydrophobic surface: 296.33	Hydrophilic surface: 134.788

Pharmacophoric Properties
Hydrogen bond donors: 2	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.