MMsINC Database Search


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MMsINC code: MMs00128073

Type: Tautomer
Formula: C₉H₈N₆

SMILES:

[nH]1c2c(nc1Nn1cnnc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8575 kcal/mol

Physical Properties
Molecular Weight: 200.205 g/mol	logS: -2.41998	SlogP: 1.0296	Reactive groups: 0

Topological Properties
Globularity: 0.000474785	Sterimol/B1: 2.12389	Sterimol/B2: 2.20326	Sterimol/B3: 3.69264
Sterimol/B4: 4.19895	Sterimol/L: 13.0619

Surface and Volume Properties
Accessible surface: 392.059	Positive charged surface: 242.361	Negative charged surface: 149.698	Volume: 179.375
Hydrophobic surface: 261.608	Hydrophilic surface: 130.451

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs00128072
ASINEX-ZINC00386455