MMsINC Database Search


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MMsINC code: MMs00047004

Type: Neutral
Formula: C₈H₉N₇

SMILES:

n1c(nc(nc1NN)N)-c1ncccc1

InChI:

InChI=1/C8H9N7/c9-7-12-6(13-8(14-7)15-10)5-3-1-2-4-11-5/h1-4H,10H2,(H3,9,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.35676 kcal/mol

Physical Properties
Molecular Weight: 203.209 g/mol	logS: -2.47169	SlogP: -0.1986	Reactive groups: 0

Topological Properties
Globularity: 0.00228088	Sterimol/B1: 2.097	Sterimol/B2: 2.19972	Sterimol/B3: 4.27815
Sterimol/B4: 4.84995	Sterimol/L: 13.088

Surface and Volume Properties
Accessible surface: 406.559	Positive charged surface: 290.961	Negative charged surface: 115.598	Volume: 181.75
Hydrophobic surface: 162.722	Hydrophilic surface: 243.837

Pharmacophoric Properties
Hydrogen bond donors: 3	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.