MMsINC Database Search


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MMsINC code: MMs03217445

Type: Neutral
Formula: C₇H₈N₆O₃

SMILES:

O=NN(\C(=N/[N+](=O)[O-])\N)Cc1cccnc1

InChI:

InChI=1/C7H8N6O3/c8-7(10-13(15)16)12(11-14)5-6-2-1-3-9-4-6/h1-4H,5H2,(H2,8,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4038 kcal/mol

Physical Properties
Molecular Weight: 224.18 g/mol	logS: -1.62083	SlogP: 0.3378	Reactive groups: 1

Topological Properties
Globularity: 0.153609	Sterimol/B1: 2.97502	Sterimol/B2: 3.88836	Sterimol/B3: 4.13838
Sterimol/B4: 4.20581	Sterimol/L: 12.2782

Surface and Volume Properties
Accessible surface: 388.864	Positive charged surface: 188.394	Negative charged surface: 200.469	Volume: 180.625
Hydrophobic surface: 227.294	Hydrophilic surface: 161.57

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.