MMsINC Database Search


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MMsINC code: MMs00050965

Type: Neutral
Formula: C₁₀H₈N₂O₂

SMILES:

O1c2c(N(CCC#N)C1=O)cccc2

InChI:

InChI=1/C10H8N2O2/c11-6-3-7-12-8-4-1-2-5-9(8)14-10(12)13/h1-2,4-5H,3,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2873 kcal/mol

Physical Properties
Molecular Weight: 188.186 g/mol	logS: -2.31566	SlogP: 1.91908	Reactive groups: 0

Topological Properties
Globularity: 0.0580672	Sterimol/B1: 2.51525	Sterimol/B2: 2.61719	Sterimol/B3: 2.84886
Sterimol/B4: 6.19883	Sterimol/L: 12.6073

Surface and Volume Properties
Accessible surface: 376.589	Positive charged surface: 209.116	Negative charged surface: 167.473	Volume: 174.75
Hydrophobic surface: 230.659	Hydrophilic surface: 145.93

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.