MMsINC Database Search


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MMsINC code: MMs01289217

Type: Ionized
Formula: C₁₂H₁₃N₂O₂-

SMILES:

O=C([O-])C(NCCC#N)Cc1ccccc1

InChI:

InChI=1/C12H14N2O2/c13-7-4-8-14-11(12(15)16)9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,8-9H2,(H,15,16)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.907 kcal/mol

Physical Properties
Molecular Weight: 217.248 g/mol	logS: -1.70243	SlogP: -0.149146	Reactive groups: 0

Topological Properties
Globularity: 0.142649	Sterimol/B1: 2.69843	Sterimol/B2: 3.22335	Sterimol/B3: 3.96192
Sterimol/B4: 6.10053	Sterimol/L: 13.4865

Surface and Volume Properties
Accessible surface: 451.595	Positive charged surface: 250.527	Negative charged surface: 201.068	Volume: 217
Hydrophobic surface: 284.701	Hydrophilic surface: 166.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01289216
ENAMINE-ZINC03046075