MMsINC Database Search


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MMsINC code: MMs00583517

Type: Neutral
Formula: C₁₃H₁₃N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)N(CC#N)CC#N

InChI:

InChI=1/C13H13N3O3/c1-18-11-4-3-10(9-12(11)19-2)13(17)16(7-5-14)8-6-15/h3-4,9H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3162 kcal/mol

Physical Properties
Molecular Weight: 259.265 g/mol	logS: -2.28052	SlogP: 1.19317	Reactive groups: 0

Topological Properties
Globularity: 0.0639443	Sterimol/B1: 3.22048	Sterimol/B2: 3.4904	Sterimol/B3: 3.53939
Sterimol/B4: 7.50951	Sterimol/L: 13.3159

Surface and Volume Properties
Accessible surface: 491.794	Positive charged surface: 324.417	Negative charged surface: 167.377	Volume: 243.625
Hydrophobic surface: 287.421	Hydrophilic surface: 204.373

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.