MMsINC Database Search


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MMsINC code: MMs00829668

Type: Tautomer
Formula: C₉H₈N₆

SMILES:

[nH]1c2c(nc1Cc1[nH]nnn1)cccc2

InChI:

InChI=1/C9H8N6/c1-2-4-7-6(3-1)10-8(11-7)5-9-12-14-15-13-9/h1-4H,5H2,(H,10,11)(H,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6413 kcal/mol

Physical Properties
Molecular Weight: 200.205 g/mol	logS: -1.22173	SlogP: 0.66677	Reactive groups: 0

Topological Properties
Globularity: 0.066792	Sterimol/B1: 3.37723	Sterimol/B2: 3.46804	Sterimol/B3: 3.59794
Sterimol/B4: 4.15727	Sterimol/L: 12.6854

Surface and Volume Properties
Accessible surface: 398.732	Positive charged surface: 207.605	Negative charged surface: 155.785	Volume: 177
Hydrophobic surface: 258.148	Hydrophilic surface: 140.584

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

search links for this molecule:

Parent related molecule:

MMs00829667
CHEMDIV-ZINC00039809