MMsINC Database Search


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MMsINC code: MMs03425853

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

Oc1ccc(cc1N=Nc1ccc([N+](=O)[O-])cc1)CC

InChI:

InChI=1/C14H13N3O3/c1-2-10-3-8-14(18)13(9-10)16-15-11-4-6-12(7-5-11)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)=80.594 kcal/mol

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

Topological Properties
Globularity: 0.0179034	Sterimol/B1: 2.0815	Sterimol/B2: 2.39769	Sterimol/B3: 3.42736
Sterimol/B4: 7.16276	Sterimol/L: 15.3642

Surface and Volume Properties
Accessible surface: 519.593	Positive charged surface: 264.354	Negative charged surface: 255.239	Volume: 249.25
Hydrophobic surface: 367.579	Hydrophilic surface: 152.014

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.