MMsINC Database Search


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MMsINC code: MMs00606031

Type: Neutral
Formula: C₁₅H₁₁N₃O₄

SMILES:

O(CC(=O)Nc1cc(ccc1)C#N)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H11N3O4/c16-9-11-2-1-3-12(8-11)17-15(19)10-22-14-6-4-13(5-7-14)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)=94.5489 kcal/mol

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

Topological Properties
Globularity: 0.012905	Sterimol/B1: 2.20133	Sterimol/B2: 2.87163	Sterimol/B3: 3.27836
Sterimol/B4: 6.5567	Sterimol/L: 17.898

Surface and Volume Properties
Accessible surface: 530.575	Positive charged surface: 252.338	Negative charged surface: 278.236	Volume: 261.375
Hydrophobic surface: 317.662	Hydrophilic surface: 212.913

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.