MMsINC Database Search


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MMsINC code: MMs01821834

Type: Neutral
Formula: C₈H₉N₃O₃

SMILES:

Oc1ccc(NC(=O)C(=O)NN)cc1

InChI:

InChI=1/C8H9N3O3/c9-11-8(14)7(13)10-5-1-3-6(12)4-2-5/h1-4,12H,9H2,(H,10,13)(H,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5 kcal/mol

Physical Properties
Molecular Weight: 195.178 g/mol	logS: -1.48351	SlogP: -0.6794	Reactive groups: 0

Topological Properties
Globularity: 0.0169498	Sterimol/B1: 2.097	Sterimol/B2: 2.71705	Sterimol/B3: 2.92887
Sterimol/B4: 4.79199	Sterimol/L: 13.7936

Surface and Volume Properties
Accessible surface: 392.138	Positive charged surface: 234.567	Negative charged surface: 157.571	Volume: 169.5
Hydrophobic surface: 155.564	Hydrophilic surface: 236.574

Pharmacophoric Properties
Hydrogen bond donors: 4	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.