MMsINC Database Search


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MMsINC code: MMs03451555

Type: Neutral
Formula: C₈H₅N₃O₂

SMILES:

O=C1N=NC(=O)c2c1cc(N)cc2

InChI:

InChI=1/C8H5N3O2/c9-4-1-2-5-6(3-4)8(13)11-10-7(5)12/h1-3H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2716 kcal/mol

Physical Properties
Molecular Weight: 175.147 g/mol	logS: -2.01576	SlogP: 1.015	Reactive groups: 0

Topological Properties
Globularity: 1.8386e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09838	Sterimol/B3: 2.90003
Sterimol/B4: 5.89961	Sterimol/L: 10.2255

Surface and Volume Properties
Accessible surface: 321.006	Positive charged surface: 150.834	Negative charged surface: 170.172	Volume: 145.75
Hydrophobic surface: 116.427	Hydrophilic surface: 204.579

Pharmacophoric Properties
Hydrogen bond donors: 1	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.