MMsINC Database Search


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MMsINC code: MMs03172807

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

Oc1cc(C)c(N=Nc2ccccc2[N+](=O)[O-])c(c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4801 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -4.0269	SlogP: 4.33264	Reactive groups: 0

Topological Properties
Globularity: 0.0653387	Sterimol/B1: 2.11435	Sterimol/B2: 2.85955	Sterimol/B3: 3.77996
Sterimol/B4: 7.25711	Sterimol/L: 14.5425

Surface and Volume Properties
Accessible surface: 484.799	Positive charged surface: 249.246	Negative charged surface: 235.552	Volume: 249.25
Hydrophobic surface: 368.479	Hydrophilic surface: 116.32

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.