MMsINC Database Search


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MMsINC code: MMs03299745

Type: Neutral
Formula: C₁₁H₇N₃O₂

SMILES:

O=C1NC(=CC=C1C#N)c1cc[n+]([O-])cc1

InChI:

InChI=1/C11H7N3O2/c12-7-9-1-2-10(13-11(9)15)8-3-5-14(16)6-4-8/h1-6H,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4322 kcal/mol

Physical Properties
Molecular Weight: 213.196 g/mol	logS: -2.21915	SlogP: 0.240684	Reactive groups: 0

Topological Properties
Globularity: 7.60704e-07	Sterimol/B1: 2.09788	Sterimol/B2: 2.10169	Sterimol/B3: 2.42159
Sterimol/B4: 5.23864	Sterimol/L: 14.7122

Surface and Volume Properties
Accessible surface: 395.697	Positive charged surface: 164.772	Negative charged surface: 230.924	Volume: 190.375
Hydrophobic surface: 215.799	Hydrophilic surface: 179.898

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.