MMsINC Database Search


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MMsINC code: MMs01483899

Type: Neutral
Formula: C₁₂H₈N₂O₂

SMILES:

O(C(=O)c1nc2c(cc1)cccc2)CC#N

InChI:

InChI=1/C12H8N2O2/c13-7-8-16-12(15)11-6-5-9-3-1-2-4-10(9)14-11/h1-6H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8458 kcal/mol

Physical Properties
Molecular Weight: 212.208 g/mol	logS: -2.88544	SlogP: 1.91518	Reactive groups: 0

Topological Properties
Globularity: 0.00637896	Sterimol/B1: 2.37349	Sterimol/B2: 2.37662	Sterimol/B3: 3.91605
Sterimol/B4: 5.03242	Sterimol/L: 13.9227

Surface and Volume Properties
Accessible surface: 427.439	Positive charged surface: 225.854	Negative charged surface: 196.049	Volume: 197.875
Hydrophobic surface: 266.753	Hydrophilic surface: 160.686

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.