MMsINC Database Search


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MMsINC code: MMs00304546

Type: Neutral
Formula: C₁₆H₁₇N₃O₅

SMILES:

O(C)c1cc(ccc1O)C1NC(=O)NC(C)=C1C(OCCC#N)=O

InChI:

InChI=1/C16H17N3O5/c1-9-13(15(21)24-7-3-6-17)14(19-16(22)18-9)10-4-5-11(20)12(8-10)23-2/h4-5,8,14,20H,3,7H2,1-2H3,(H2,18,19,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4132 kcal/mol

Physical Properties
Molecular Weight: 331.328 g/mol	logS: -2.46528	SlogP: 1.58108	Reactive groups: 0

Topological Properties
Globularity: 0.282905	Sterimol/B1: 2.49853	Sterimol/B2: 2.90486	Sterimol/B3: 5.34298
Sterimol/B4: 8.8655	Sterimol/L: 14.1534

Surface and Volume Properties
Accessible surface: 547.198	Positive charged surface: 372.283	Negative charged surface: 174.916	Volume: 299.375
Hydrophobic surface: 293.71	Hydrophilic surface: 253.488

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.