MMsINC Database Search


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MMsINC code: MMs00488135

Type: Neutral
Formula: C₁₂H₉N₃O₃

SMILES:

O=C(Nc1cccnc1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C12H9N3O3/c16-12(14-9-4-3-7-13-8-9)10-5-1-2-6-11(10)15(17)18/h1-8H,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8949 kcal/mol

Physical Properties
Molecular Weight: 243.222 g/mol	logS: -2.88696	SlogP: 2.2421	Reactive groups: 0

Topological Properties
Globularity: 0.07863	Sterimol/B1: 2.4649	Sterimol/B2: 3.02028	Sterimol/B3: 4.12209
Sterimol/B4: 6.64119	Sterimol/L: 14.1989

Surface and Volume Properties
Accessible surface: 436.225	Positive charged surface: 241.094	Negative charged surface: 195.131	Volume: 214.125
Hydrophobic surface: 319.444	Hydrophilic surface: 116.781

Pharmacophoric Properties
Hydrogen bond donors: 1	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.