MMsINC Database Search


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MMsINC code: MMs02383539

Type: Neutral
Formula: C₆H₅N₃O₂

SMILES:

O=Nc1cc(cnc1N=O)C

InChI:

InChI=1/C6H5N3O2/c1-4-2-5(8-10)6(9-11)7-3-4/h2-3H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6224 kcal/mol

Physical Properties
Molecular Weight: 151.125 g/mol	logS: -1.51235	SlogP: 2.18582	Reactive groups: 0

Topological Properties
Globularity: 0.0212159	Sterimol/B1: 2.1015	Sterimol/B2: 2.51203	Sterimol/B3: 3.77426
Sterimol/B4: 3.8945	Sterimol/L: 9.67616

Surface and Volume Properties
Accessible surface: 311.8	Positive charged surface: 135.952	Negative charged surface: 175.848	Volume: 128
Hydrophobic surface: 276.918	Hydrophilic surface: 34.882

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.