MMsINC Database Search


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MMsINC code: MMs01231896

Type: Ionized
Formula: C₁₇H₁₄N₃O-

SMILES:

[O-]CC(Cc1ccccc1)(C#N)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H14N3O/c18-11-17(12-21,10-13-6-2-1-3-7-13)16-19-14-8-4-5-9-15(14)20-16/h1-9H,10,12H2,(H,19,20)/q-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0817 kcal/mol

Physical Properties
Molecular Weight: 276.319 g/mol	logS: -3.49627	SlogP: 2.99745	Reactive groups: 0

Topological Properties
Globularity: 0.0607936	Sterimol/B1: 2.44417	Sterimol/B2: 3.98778	Sterimol/B3: 4.82604
Sterimol/B4: 4.90495	Sterimol/L: 15.9882

Surface and Volume Properties
Accessible surface: 512.382	Positive charged surface: 259.742	Negative charged surface: 252.64	Volume: 273.375
Hydrophobic surface: 400.155	Hydrophilic surface: 112.227

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 1	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

search links for this molecule:

Parent related molecule:

MMs01231895
ENAMINE-ZINC00504381