MMsINC Database Search


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MMsINC code: MMs00590011

Type: Tautomer
Formula: C₈H₉N₅O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)\C=N/NC(N)=N

InChI:

InChI=1/C8H9N5O2/c9-8(10)12-11-5-6-2-1-3-7(4-6)13(14)15/h1-5H,(H4,9,10,12)/b11-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0277 kcal/mol

Physical Properties
Molecular Weight: 207.193 g/mol	logS: -2.70845	SlogP: 0.41177	Reactive groups: 0

Topological Properties
Globularity: 0.0317538	Sterimol/B1: 2.097	Sterimol/B2: 2.48569	Sterimol/B3: 3.16926
Sterimol/B4: 5.92984	Sterimol/L: 13.0483

Surface and Volume Properties
Accessible surface: 398.033	Positive charged surface: 210.866	Negative charged surface: 187.167	Volume: 181
Hydrophobic surface: 146.41	Hydrophilic surface: 251.623

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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:

MMs00590010
CHEMBRIDGE-ZINC00128269