MMsINC Database Search


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MMsINC code: MMs00055118

Type: Neutral
Formula: C₁₀H₇N₅

SMILES:

n1c(ncc(C#N)c1N)-c1ncccc1

InChI:

InChI=1/C10H7N5/c11-5-7-6-14-10(15-9(7)12)8-3-1-2-4-13-8/h1-4,6H,(H2,12,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.775 kcal/mol

Physical Properties
Molecular Weight: 197.201 g/mol	logS: -2.06713	SlogP: 0.992484	Reactive groups: 0

Topological Properties
Globularity: 2.06934e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09816	Sterimol/B3: 3.21627
Sterimol/B4: 4.977	Sterimol/L: 13.871

Surface and Volume Properties
Accessible surface: 395.234	Positive charged surface: 257.963	Negative charged surface: 137.272	Volume: 184.75
Hydrophobic surface: 213.309	Hydrophilic surface: 181.925

Pharmacophoric Properties
Hydrogen bond donors: 1	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.