MMsINC Database Search


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MMsINC code: MMs00605775

Type: Neutral
Formula: C₁₅H₁₁N₃O₄

SMILES:

O(CC(=O)Nc1ccccc1C#N)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H11N3O4/c16-9-11-5-1-2-6-12(11)17-15(19)10-22-14-8-4-3-7-13(14)18(20)21/h1-8H,10H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.943 kcal/mol

Physical Properties
Molecular Weight: 297.27 g/mol	logS: -4.57285	SlogP: 2.48398	Reactive groups: 0

Topological Properties
Globularity: 0.0124769	Sterimol/B1: 2.4727	Sterimol/B2: 2.94227	Sterimol/B3: 4.0964
Sterimol/B4: 6.32241	Sterimol/L: 16.1972

Surface and Volume Properties
Accessible surface: 522.623	Positive charged surface: 252.402	Negative charged surface: 270.221	Volume: 264.25
Hydrophobic surface: 340.62	Hydrophilic surface: 182.003

Pharmacophoric Properties
Hydrogen bond donors: 1	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.