MMsINC Database Search


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MMsINC code: MMs03206198

Type: Neutral
Formula: C₁₄H₈N₂O₂

SMILES:

O=C1N(CC#N)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C14H8N2O2/c15-7-8-16-13(17)10-5-1-3-9-4-2-6-11(12(9)10)14(16)18/h1-6H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1743 kcal/mol

Physical Properties
Molecular Weight: 236.23 g/mol	logS: -4.18998	SlogP: 1.95938	Reactive groups: 0

Topological Properties
Globularity: 0.0419108	Sterimol/B1: 2.43998	Sterimol/B2: 2.44972	Sterimol/B3: 3.90722
Sterimol/B4: 7.23959	Sterimol/L: 11.9249

Surface and Volume Properties
Accessible surface: 417.149	Positive charged surface: 206.305	Negative charged surface: 199.773	Volume: 213.125
Hydrophobic surface: 268.687	Hydrophilic surface: 148.462

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.