MMsINC Database Search


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MMsINC code: MMs01746078

Type: Neutral
Formula: C₈H₉N₃O₂

SMILES:

O(C(=O)N\N=C\c1ncccc1)C

InChI:

InChI=1/C8H9N3O2/c1-13-8(12)11-10-6-7-4-2-3-5-9-7/h2-6H,1H3,(H,11,12)/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8642 kcal/mol

Physical Properties
Molecular Weight: 179.179 g/mol	logS: -0.74185	SlogP: 0.7715	Reactive groups: 0

Topological Properties
Globularity: 0.00628782	Sterimol/B1: 2.37474	Sterimol/B2: 2.37526	Sterimol/B3: 3.09057
Sterimol/B4: 4.92248	Sterimol/L: 13.0482

Surface and Volume Properties
Accessible surface: 399.483	Positive charged surface: 284.021	Negative charged surface: 115.463	Volume: 169.875
Hydrophobic surface: 274.285	Hydrophilic surface: 125.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.