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MMsINC code: MMs03091578

Type: Neutral
Formula: C₁₆H₁₁N₃O₃

SMILES:

Oc1ccc(N=Nc2c3c(cccc3)c([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C16H11N3O3/c20-12-7-5-11(6-8-12)17-18-15-9-10-16(19(21)22)14-4-2-1-3-13(14)15/h1-10,20H/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1887 kcal/mol

Physical Properties
Molecular Weight: 293.282 g/mol	logS: -5.58384	SlogP: 4.869	Reactive groups: 0

Topological Properties
Globularity: 0.00298318	Sterimol/B1: 2.3386	Sterimol/B2: 2.54671	Sterimol/B3: 2.55893
Sterimol/B4: 7.53515	Sterimol/L: 15.9953

Surface and Volume Properties
Accessible surface: 513.286	Positive charged surface: 229.944	Negative charged surface: 273.249	Volume: 262.75
Hydrophobic surface: 386.834	Hydrophilic surface: 126.452

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.