MMsINC Database Search


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MMsINC code: MMs03230716

Type: Neutral
Formula: C₁₃H₁₁N₃O₃

SMILES:

Oc1ccc(cc1N=Nc1ccccc1[N+](=O)[O-])C

InChI:

InChI=1/C13H11N3O3/c1-9-6-7-13(17)11(8-9)15-14-10-4-2-3-5-12(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)=79.4008 kcal/mol

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

Topological Properties
Globularity: 0.0064376	Sterimol/B1: 2.09869	Sterimol/B2: 2.50253	Sterimol/B3: 3.1503
Sterimol/B4: 6.9701	Sterimol/L: 14.1045

Surface and Volume Properties
Accessible surface: 469.426	Positive charged surface: 231.163	Negative charged surface: 238.263	Volume: 232
Hydrophobic surface: 356.235	Hydrophilic surface: 113.191

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.