MMsINC Database Search


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MMsINC code: MMs01378287

Type: Neutral
Formula: C₁₃H₉N₃O₃

SMILES:

O(Cc1ccc(cc1)C#N)c1cccnc1[N+](=O)[O-]

InChI:

InChI=1/C13H9N3O3/c14-8-10-3-5-11(6-4-10)9-19-12-2-1-7-15-13(12)16(17)18/h1-7H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.877 kcal/mol

Physical Properties
Molecular Weight: 255.233 g/mol	logS: -3.39744	SlogP: 2.70688	Reactive groups: 0

Topological Properties
Globularity: 0.0797803	Sterimol/B1: 2.45562	Sterimol/B2: 3.62656	Sterimol/B3: 3.63271
Sterimol/B4: 6.5166	Sterimol/L: 15.9993

Surface and Volume Properties
Accessible surface: 470.802	Positive charged surface: 242.002	Negative charged surface: 228.8	Volume: 225.625
Hydrophobic surface: 287.078	Hydrophilic surface: 183.724

Pharmacophoric Properties
Hydrogen bond donors: 0	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.