MMsINC Database Search


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MMsINC code: MMs00005281

Type: Neutral
Formula: C₈H₉N₃O₂

SMILES:

OC(=O)c1ccc(NC(N)=N)cc1

InChI:

InChI=1/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2737 kcal/mol

Physical Properties
Molecular Weight: 179.179 g/mol	logS: -1.70434	SlogP: 0.69017	Reactive groups: 0

Topological Properties
Globularity: 0.0332529	Sterimol/B1: 2.46577	Sterimol/B2: 2.64224	Sterimol/B3: 2.81326
Sterimol/B4: 4.84678	Sterimol/L: 12.4089

Surface and Volume Properties
Accessible surface: 362.048	Positive charged surface: 222.18	Negative charged surface: 139.868	Volume: 160.875
Hydrophobic surface: 130.924	Hydrophilic surface: 231.124

Pharmacophoric Properties
Hydrogen bond donors: 5	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.