MMsINC Database Search


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MMsINC code: MMs03480733

Type: Neutral
Formula: C₇H₇N₃O₂

SMILES:

Oc1ccc(N=NC(=O)N)cc1

InChI:

InChI=1/C7H7N3O2/c8-7(12)10-9-5-1-3-6(11)4-2-5/h1-4,11H,(H2,8,12)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4894 kcal/mol

Physical Properties
Molecular Weight: 165.152 g/mol	logS: -1.42639	SlogP: 1.5546	Reactive groups: 0

Topological Properties
Globularity: 0.00376198	Sterimol/B1: 2.09925	Sterimol/B2: 2.17674	Sterimol/B3: 2.53701
Sterimol/B4: 5.24509	Sterimol/L: 12.4676

Surface and Volume Properties
Accessible surface: 350.006	Positive charged surface: 201.216	Negative charged surface: 148.79	Volume: 146.875
Hydrophobic surface: 172.34	Hydrophilic surface: 177.666

Pharmacophoric Properties
Hydrogen bond donors: 2	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.