MMsINC Database Search


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MMsINC code: MMs00753627

Type: Neutral
Formula: C₁₄H₁₀N₂O₂

SMILES:

O(C(=O)c1ncccc1)Cc1ccccc1C#N

InChI:

InChI=1/C14H10N2O2/c15-9-11-5-1-2-6-12(11)10-18-14(17)13-7-3-4-8-16-13/h1-8H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2834 kcal/mol

Physical Properties
Molecular Weight: 238.246 g/mol	logS: -2.78022	SlogP: 2.57668	Reactive groups: 0

Topological Properties
Globularity: 0.00429156	Sterimol/B1: 2.37362	Sterimol/B2: 2.37647	Sterimol/B3: 2.55229
Sterimol/B4: 7.22109	Sterimol/L: 14.5588

Surface and Volume Properties
Accessible surface: 472.485	Positive charged surface: 259.095	Negative charged surface: 213.389	Volume: 228.75
Hydrophobic surface: 347.746	Hydrophilic surface: 124.739

Pharmacophoric Properties
Hydrogen bond donors: 0	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.