MMsINC Database Search


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MMsINC code: MMs00053098

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)c1ccccc1[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6115 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -4.44051	SlogP: 3.04857	Reactive groups: 0

Topological Properties
Globularity: 0.0347104	Sterimol/B1: 2.33055	Sterimol/B2: 3.01411	Sterimol/B3: 4.37962
Sterimol/B4: 6.73255	Sterimol/L: 16.9171

Surface and Volume Properties
Accessible surface: 549.333	Positive charged surface: 290.91	Negative charged surface: 253.933	Volume: 285.625
Hydrophobic surface: 399.649	Hydrophilic surface: 149.684

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.