MMsINC Database Search


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MMsINC code: MMs03425860

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

Oc1ccc(cc1N=Nc1cc([N+](=O)[O-])ccc1)CC

InChI:

InChI=1/C14H13N3O3/c1-2-10-6-7-14(18)13(8-10)16-15-11-4-3-5-12(9-11)17(19)20/h3-9,18H,2H2,1H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3808 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -4.6951	SlogP: 4.27817	Reactive groups: 0

Topological Properties
Globularity: 0.019815	Sterimol/B1: 2.06062	Sterimol/B2: 2.78868	Sterimol/B3: 3.4134
Sterimol/B4: 7.43492	Sterimol/L: 14.7694

Surface and Volume Properties
Accessible surface: 512.829	Positive charged surface: 262.962	Negative charged surface: 249.866	Volume: 248.625
Hydrophobic surface: 359.281	Hydrophilic surface: 153.548

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.