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MMsINC code: MMs02119413

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

O(N\C=C/C(=O)Nc1ccccc1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H15N3O4/c20-16(18-14-4-2-1-3-5-14)10-11-17-23-12-13-6-8-15(9-7-13)19(21)22/h1-11,17H,12H2,(H,18,20)/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5804 kcal/mol

Physical Properties
Molecular Weight: 313.313 g/mol	logS: -4.2576	SlogP: 3.0348	Reactive groups: 0

Topological Properties
Globularity: 0.038652	Sterimol/B1: 2.55325	Sterimol/B2: 3.46533	Sterimol/B3: 3.69687
Sterimol/B4: 6.76976	Sterimol/L: 19.3904

Surface and Volume Properties
Accessible surface: 585.106	Positive charged surface: 288.75	Negative charged surface: 296.357	Volume: 286.25
Hydrophobic surface: 444.698	Hydrophilic surface: 140.408

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

MMs02119414
KEYORGANICS-ZINC04051511