MMsINC Database Search


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MMsINC code: MMs02401294

Type: Neutral
Formula: C₈H₉N₃O₂

SMILES:

O=C(Nc1ccccc1)N(N=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8475 kcal/mol

Physical Properties
Molecular Weight: 179.179 g/mol	logS: -1.86154	SlogP: 1.8317	Reactive groups: 0

Topological Properties
Globularity: 0.0276086	Sterimol/B1: 2.32475	Sterimol/B2: 2.97216	Sterimol/B3: 3.167
Sterimol/B4: 4.49913	Sterimol/L: 12.2142

Surface and Volume Properties
Accessible surface: 368.758	Positive charged surface: 206.65	Negative charged surface: 162.108	Volume: 162.75
Hydrophobic surface: 324.485	Hydrophilic surface: 44.273

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.