MMsINC Database Search


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MMsINC code: MMs01724302

Type: Neutral
Formula: C₁₁H₈N₂O₂

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)CC#N

InChI:

InChI=1/C11H8N2O2/c12-5-6-15-11(14)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,13H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2343 kcal/mol

Physical Properties
Molecular Weight: 200.197 g/mol	logS: -2.43388	SlogP: 1.84828	Reactive groups: 0

Topological Properties
Globularity: 0.00721304	Sterimol/B1: 2.37391	Sterimol/B2: 2.37619	Sterimol/B3: 2.47669
Sterimol/B4: 5.90241	Sterimol/L: 14.379

Surface and Volume Properties
Accessible surface: 410.322	Positive charged surface: 220.294	Negative charged surface: 184.184	Volume: 189.25
Hydrophobic surface: 228.66	Hydrophilic surface: 181.662

Pharmacophoric Properties
Hydrogen bond donors: 1	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.