MMsINC Database Search


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MMsINC code: MMs03385309

Type: Neutral
Formula: C₇H₈N₄O

SMILES:

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

InChI:

InChI=1/C7H8N4O/c8-7(9)11-10-5-1-3-6(12)4-2-5/h1-4,12H,(H3,8,9)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1514 kcal/mol

Physical Properties
Molecular Weight: 164.168 g/mol	logS: -1.62715	SlogP: 1.36937	Reactive groups: 0

Topological Properties
Globularity: 0.00337633	Sterimol/B1: 2.10227	Sterimol/B2: 2.16282	Sterimol/B3: 2.52151
Sterimol/B4: 5.19237	Sterimol/L: 12.5292

Surface and Volume Properties
Accessible surface: 359.564	Positive charged surface: 219.248	Negative charged surface: 140.316	Volume: 150.25
Hydrophobic surface: 170.544	Hydrophilic surface: 189.02

Pharmacophoric Properties
Hydrogen bond donors: 3	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.