MMsINC Database Search


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MMsINC code: MMs01284303

Type: Neutral
Formula: C₁₂H₁₃N₃O₂

SMILES:

O=C(Nc1cc(ccc1)C#N)CCNC(=O)C

InChI:

InChI=1/C12H13N3O2/c1-9(16)14-6-5-12(17)15-11-4-2-3-10(7-11)8-13/h2-4,7H,5-6H2,1H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6579 kcal/mol

Physical Properties
Molecular Weight: 231.255 g/mol	logS: -1.99975	SlogP: 1.02298	Reactive groups: 0

Topological Properties
Globularity: 0.0185354	Sterimol/B1: 2.79116	Sterimol/B2: 2.82174	Sterimol/B3: 4.26045
Sterimol/B4: 5.41177	Sterimol/L: 15.855

Surface and Volume Properties
Accessible surface: 481.209	Positive charged surface: 294.277	Negative charged surface: 186.932	Volume: 224.375
Hydrophobic surface: 301.906	Hydrophilic surface: 179.303

Pharmacophoric Properties
Hydrogen bond donors: 2	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.