MMsINC Database Search


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MMsINC code: MMs02192246

Type: Neutral
Formula: C₉H₈N₆

SMILES:

[nH]1c2c(c3nc(nnc13)NN)cccc2

InChI:

InChI=1/C9H8N6/c10-13-9-12-7-5-3-1-2-4-6(5)11-8(7)14-15-9/h1-4H,10H2,(H,11,14)(H,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9293 kcal/mol

Physical Properties
Molecular Weight: 200.205 g/mol	logS: -3.45299	SlogP: 0.7917	Reactive groups: 0

Topological Properties
Globularity: 0.00223702	Sterimol/B1: 2.09868	Sterimol/B2: 2.20785	Sterimol/B3: 2.43749
Sterimol/B4: 5.69083	Sterimol/L: 13.5034

Surface and Volume Properties
Accessible surface: 390.1	Positive charged surface: 228.868	Negative charged surface: 155.388	Volume: 176.625
Hydrophobic surface: 192.844	Hydrophilic surface: 197.256

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.