MMsINC Database Search


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MMsINC code: MMs02116100

Type: Ionized
Formula: C₁₆H₁₃N₂O₃-

SMILES:

O=C(c1c(C#N)c(n(CC)c1C)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C16H14N2O3/c1-3-18-10(2)13(12(9-17)14(18)16(20)21)15(19)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.63 kcal/mol

Physical Properties
Molecular Weight: 281.291 g/mol	logS: -3.16922	SlogP: 1.549	Reactive groups: 0

Topological Properties
Globularity: 0.124157	Sterimol/B1: 2.27431	Sterimol/B2: 2.95321	Sterimol/B3: 4.72205
Sterimol/B4: 8.07978	Sterimol/L: 13.4375

Surface and Volume Properties
Accessible surface: 493.979	Positive charged surface: 249.472	Negative charged surface: 244.506	Volume: 268
Hydrophobic surface: 304.234	Hydrophilic surface: 189.745

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02116099
KEYORGANICS-ZINC04013875