MMsINC Database Search


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MMsINC code: MMs03378728

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

O(C)c1cc(C)c(N=Nc2ccc([N+](=O)[O-])cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6304 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -4.27876	SlogP: 4.32722	Reactive groups: 0

Topological Properties
Globularity: 0.00582572	Sterimol/B1: 2.19052	Sterimol/B2: 2.38161	Sterimol/B3: 2.5119
Sterimol/B4: 6.95925	Sterimol/L: 17.4277

Surface and Volume Properties
Accessible surface: 508.941	Positive charged surface: 273.795	Negative charged surface: 235.146	Volume: 248.875
Hydrophobic surface: 416.745	Hydrophilic surface: 92.196

Pharmacophoric Properties
Hydrogen bond donors: 0	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.