MMsINC Database Search


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MMsINC code: MMs03917540

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

Oc1c(cccc1[N+](=O)[O-])\C=N/CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H15N3O3/c21-17-13(4-3-7-16(17)20(22)23)10-18-9-8-12-11-19-15-6-2-1-5-14(12)15/h1-7,10-11,19,21H,8-9H2/b18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.849 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -4.03331	SlogP: 3.44327	Reactive groups: 0

Topological Properties
Globularity: 0.13705	Sterimol/B1: 2.50477	Sterimol/B2: 2.85231	Sterimol/B3: 5.42178
Sterimol/B4: 7.28178	Sterimol/L: 13.7243

Surface and Volume Properties
Accessible surface: 531.494	Positive charged surface: 296.355	Negative charged surface: 231.236	Volume: 287.125
Hydrophobic surface: 341.131	Hydrophilic surface: 190.363

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.