MMsINC Database Search


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MMsINC code: MMs02134477

Type: Neutral
Formula: C₁₀H₉N₃O₃

SMILES:

o1nc(nc1C)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C10H9N3O3/c1-7-11-10(12-16-7)6-8-2-4-9(5-3-8)13(14)15/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7887 kcal/mol

Physical Properties
Molecular Weight: 219.2 g/mol	logS: -3.08352	SlogP: 1.87699	Reactive groups: 0

Topological Properties
Globularity: 0.11831	Sterimol/B1: 2.72909	Sterimol/B2: 2.84315	Sterimol/B3: 4.1493
Sterimol/B4: 5.25001	Sterimol/L: 13.6067

Surface and Volume Properties
Accessible surface: 420.41	Positive charged surface: 202.92	Negative charged surface: 217.49	Volume: 190
Hydrophobic surface: 285.492	Hydrophilic surface: 134.918

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.