MMsINC Database Search


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MMsINC code: MMs01116238

Type: Neutral
Formula: C₁₂H₉N₃O₂

SMILES:

O(CC(=O)N)c1ccc(cc1)C=C(C#N)C#N

InChI:

InChI=1/C12H9N3O2/c13-6-10(7-14)5-9-1-3-11(4-2-9)17-8-12(15)16/h1-5H,8H2,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1186 kcal/mol

Physical Properties
Molecular Weight: 227.223 g/mol	logS: -2.95753	SlogP: 0.981268	Reactive groups: 0

Topological Properties
Globularity: 0.0197952	Sterimol/B1: 2.097	Sterimol/B2: 3.18193	Sterimol/B3: 3.81686
Sterimol/B4: 4.78949	Sterimol/L: 16.3723

Surface and Volume Properties
Accessible surface: 452.079	Positive charged surface: 244.575	Negative charged surface: 207.504	Volume: 213.375
Hydrophobic surface: 189.612	Hydrophilic surface: 262.467

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.