MMsINC Database Search


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MMsINC code: MMs02087690

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

SMILES:

O(CCNC(CC(=O)Nc1ccccc1C#N)C(O)=O)C

InChI:

InChI=1/C14H17N3O4/c1-21-7-6-16-12(14(19)20)8-13(18)17-11-5-3-2-4-10(11)9-15/h2-5,12,16H,6-8H2,1H3,(H,17,18)(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7661 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -1.72524	SlogP: 0.576084	Reactive groups: 0

Topological Properties
Globularity: 0.0564585	Sterimol/B1: 2.32664	Sterimol/B2: 2.37671	Sterimol/B3: 4.53956
Sterimol/B4: 8.49471	Sterimol/L: 14.8684

Surface and Volume Properties
Accessible surface: 553.241	Positive charged surface: 377.041	Negative charged surface: 176.2	Volume: 274
Hydrophobic surface: 353.768	Hydrophilic surface: 199.473

Pharmacophoric Properties
Hydrogen bond donors: 4	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.