MMsINC Database Search


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MMsINC code: MMs03893652

Type: Neutral
Formula: C₆H₉N₃O₂

SMILES:

ON(O)Nc1nccc(c1)C

InChI:

InChI=1/C6H9N3O2/c1-5-2-3-7-6(4-5)8-9(10)11/h2-4,10-11H,1H3,(H,7,8)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.998 kcal/mol

Physical Properties
Molecular Weight: 155.157 g/mol	logS: -0.21951	SlogP: 0.79732	Reactive groups: 0

Topological Properties
Globularity: 0.0519413	Sterimol/B1: 2.4945	Sterimol/B2: 2.97972	Sterimol/B3: 2.98723
Sterimol/B4: 5.3606	Sterimol/L: 11.2744

Surface and Volume Properties
Accessible surface: 357.764	Positive charged surface: 231.081	Negative charged surface: 126.683	Volume: 142.625
Hydrophobic surface: 203.727	Hydrophilic surface: 154.037

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.