MMsINC Database Search


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MMsINC code: MMs02304695

Type: Neutral
Formula: C₉H₈N₂O₂

SMILES:

OC(=O)c1ccc(NCC#N)cc1

InChI:

InChI=1/C9H8N2O2/c10-5-6-11-8-3-1-7(2-4-8)9(12)13/h1-4,11H,6H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8735 kcal/mol

Physical Properties
Molecular Weight: 176.175 g/mol	logS: -1.52811	SlogP: 1.32028	Reactive groups: 0

Topological Properties
Globularity: 0.00924252	Sterimol/B1: 2.37252	Sterimol/B2: 2.37659	Sterimol/B3: 2.60303
Sterimol/B4: 4.87828	Sterimol/L: 13.7326

Surface and Volume Properties
Accessible surface: 370.385	Positive charged surface: 209.366	Negative charged surface: 161.02	Volume: 167.25
Hydrophobic surface: 166.531	Hydrophilic surface: 203.854

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02304696
NCID-ZINC01668605