MMsINC Database Search


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MMsINC code: MMs00017502

Type: Neutral
Formula: C₆H₇N₃O₂

SMILES:

O=[N+]([O-])c1cnc(N)cc1C

InChI:

InChI=1/C6H7N3O2/c1-4-2-6(7)8-3-5(4)9(10)11/h2-3H,1H3,(H2,7,8)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8021 kcal/mol

Physical Properties
Molecular Weight: 153.141 g/mol	logS: -1.10958	SlogP: 0.88042	Reactive groups: 0

Topological Properties
Globularity: 0.0297099	Sterimol/B1: 2.34788	Sterimol/B2: 2.36879	Sterimol/B3: 2.50072
Sterimol/B4: 5.96393	Sterimol/L: 10.0202

Surface and Volume Properties
Accessible surface: 314.934	Positive charged surface: 179.547	Negative charged surface: 135.387	Volume: 132.375
Hydrophobic surface: 150.531	Hydrophilic surface: 164.403

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.