MMsINC Database Search


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MMsINC code: MMs02053875

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

SMILES:

OC(=O)C(NCCCO)CC(=O)Nc1ccccc1C#N

InChI:

InChI=1/C14H17N3O4/c15-9-10-4-1-2-5-11(10)17-13(19)8-12(14(20)21)16-6-3-7-18/h1-2,4-5,12,16,18H,3,6-8H2,(H,17,19)(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4753 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -1.58183	SlogP: 0.312084	Reactive groups: 0

Topological Properties
Globularity: 0.0825475	Sterimol/B1: 3.00769	Sterimol/B2: 3.13198	Sterimol/B3: 5.05403
Sterimol/B4: 7.91917	Sterimol/L: 14.4899

Surface and Volume Properties
Accessible surface: 553.217	Positive charged surface: 353.051	Negative charged surface: 200.166	Volume: 271.875
Hydrophobic surface: 308.056	Hydrophilic surface: 245.161

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.