MMsINC Database Search


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MMsINC code: MMs01887892

Type: Neutral
Formula: C₁₂H₉N₃O₂

SMILES:

O(CC(=O)N)c1ccccc1C=C(C#N)C#N

InChI:

InChI=1/C12H9N3O2/c13-6-9(7-14)5-10-3-1-2-4-11(10)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)=64.8806 kcal/mol

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

Topological Properties
Globularity: 0.0300901	Sterimol/B1: 2.28063	Sterimol/B2: 2.92009	Sterimol/B3: 3.66602
Sterimol/B4: 8.56727	Sterimol/L: 12.8583

Surface and Volume Properties
Accessible surface: 445.802	Positive charged surface: 243.872	Negative charged surface: 201.93	Volume: 210.875
Hydrophobic surface: 189.974	Hydrophilic surface: 255.828

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.