MMsINC Database Search


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MMsINC code: MMs01085538

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)CCc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4623 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -4.37839	SlogP: 3.64737	Reactive groups: 0

Topological Properties
Globularity: 0.052889	Sterimol/B1: 2.51459	Sterimol/B2: 2.9614	Sterimol/B3: 4.26805
Sterimol/B4: 6.2283	Sterimol/L: 18.1408

Surface and Volume Properties
Accessible surface: 561.32	Positive charged surface: 287.949	Negative charged surface: 268.652	Volume: 287.5
Hydrophobic surface: 390.448	Hydrophilic surface: 170.872

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.