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MMsINC code: MMs01425463

Type: Ionized
Formula: C₁₅H₁₄N₃O₄-

SMILES:

O(C)c1cc(ccc1OC)-c1nn(cc1C(=O)[O-])CCC#N

InChI:

InChI=1/C15H15N3O4/c1-21-12-5-4-10(8-13(12)22-2)14-11(15(19)20)9-18(17-14)7-3-6-16/h4-5,8-9H,3,7H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.172 kcal/mol

Physical Properties
Molecular Weight: 300.294 g/mol	logS: -2.70001	SlogP: 1.11088	Reactive groups: 0

Topological Properties
Globularity: 0.0900914	Sterimol/B1: 2.54284	Sterimol/B2: 4.56973	Sterimol/B3: 5.58578
Sterimol/B4: 6.14524	Sterimol/L: 16.2791

Surface and Volume Properties
Accessible surface: 553.401	Positive charged surface: 369.529	Negative charged surface: 183.872	Volume: 277.875
Hydrophobic surface: 345.518	Hydrophilic surface: 207.883

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs01425462
ENAMINE-ZINC03410579