MMsINC Database Search


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MMsINC code: MMs00052346

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

O=[N+]([O-])c1cc([N+](=O)[O-])ccc1\C=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C16H15N3O4/c1-17(2)14-8-4-12(5-9-14)3-6-13-7-10-15(18(20)21)11-16(13)19(22)23/h3-11H,1-2H3/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.339 kcal/mol

Physical Properties
Molecular Weight: 313.313 g/mol	logS: -5.45348	SlogP: 3.7394	Reactive groups: 0

Topological Properties
Globularity: 0.00731068	Sterimol/B1: 2.61212	Sterimol/B2: 2.87667	Sterimol/B3: 3.06741
Sterimol/B4: 6.28624	Sterimol/L: 18.072

Surface and Volume Properties
Accessible surface: 544.561	Positive charged surface: 271.126	Negative charged surface: 273.435	Volume: 284.5
Hydrophobic surface: 390.905	Hydrophilic surface: 153.656

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.