MMsINC Database Search


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MMsINC code: MMs03345926

Type: Neutral
Formula: C₁₃H₁₁N₃O₃

SMILES:

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

InChI:

InChI=1/C13H11N3O3/c1-9-5-6-13(17)12(7-9)15-14-10-3-2-4-11(8-10)16(18)19/h2-8,17H,1H3/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4116 kcal/mol

Physical Properties
Molecular Weight: 257.249 g/mol	logS: -4.17988	SlogP: 4.02422	Reactive groups: 0

Topological Properties
Globularity: 0.00554592	Sterimol/B1: 2.0905	Sterimol/B2: 2.50184	Sterimol/B3: 2.50282
Sterimol/B4: 7.07645	Sterimol/L: 15.0146

Surface and Volume Properties
Accessible surface: 483.423	Positive charged surface: 233.594	Negative charged surface: 249.829	Volume: 233.25
Hydrophobic surface: 355.996	Hydrophilic surface: 127.427

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.